tert-butyl 4-[(2S)-4-(5-amino-3-chloro-2-pyridinyl)-2-ethylpiperazin-1-yl]piperidine-1-carboxylate;(2S)-4-[3-chloro-5-(sulfamoylamino)-2-pyridinyl]-1-cyclohexyl-2-ethylpiperazine

C38H62Cl2N10O4S — CID 159357844

IUPACtert-butyl 4-[(2S)-4-(5-amino-3-chloro-2-pyridinyl)-2-ethylpiperazin-1-yl]piperidine-1-carboxylate;(2S)-4-[3-chloro-5-(sulfamoylamino)-2-pyridinyl]-1-cyclohexyl-2-ethylpiperazine
SMILESCC[C@H]1CN(c2ncc(N)cc2Cl)CCN1C1CCN(C(=O)OC(C)(C)C)CC1.CC[C@H]1CN(c2ncc(NS(N)(=O)=O)cc2Cl)CCN1C1CCCCC1
InChIInChI=1S/C21H34ClN5O2.C17H28ClN5O2S/c1-5-16-14-26(19-18(22)12-15(23)13-24-19)10-11-27(16)17-6-8-25(9-7-17)20(28)29-21(2,3)4;1-2-14-12-22(8-9-23(14)15-6-4-3-5-7-15)17-16(18)10-13(11-20-17)21-26(19,24)25/h12-13,16-17H,5-11,14,23H2,1-4H3;10-11,14-15,21H,2-9,12H2,1H3,(H2,19,24,25)/t16-;14-/m00/s1
InChIKeyLIDOJKFKSNBWJW-WJNUGGBXSA-N
MW825.95 g/mol
LogP6.20
Rot. Bonds8

About tert-butyl 4-[(2S)-4-(5-amino-3-chloro-2-pyridinyl)-2-ethylpiperazin-1-yl]piperidine-1-carboxylate;(2S)-4-[3-chloro-5-(sulfamoylamino)-2-pyridinyl]-1-cyclohexyl-2-ethylpiperazine

tert-butyl 4-[(2S)-4-(5-amino-3-chloro-2-pyridinyl)-2-ethylpiperazin-1-yl]piperidine-1-carboxylate;(2S)-4-[3-chloro-5-(sulfamoylamino)-2-pyridinyl]-1-cyclohexyl-2-ethylpiperazine (PubChem CID 159357844) has the molecular formula C38H62Cl2N10O4S and a molecular weight of 825.95 g/mol. Its IUPAC name is tert-butyl 4-[(2S)-4-(5-amino-3-chloro-2-pyridinyl)-2-ethylpiperazin-1-yl]piperidine-1-carboxylate;(2S)-4-[3-chloro-5-(sulfamoylamino)-2-pyridinyl]-1-cyclohexyl-2-ethylpiperazine.

Molecular Properties

Compound Nametert-butyl 4-[(2S)-4-(5-amino-3-chloro-2-pyridinyl)-2-ethylpiperazin-1-yl]piperidine-1-carboxylate;(2S)-4-[3-chloro-5-(sulfamoylamino)-2-pyridinyl]-1-cyclohexyl-2-ethylpiperazine
PubChem CID159357844
Molecular FormulaC38H62Cl2N10O4S
Molecular Weight825.95 g/mol
Exact Mass824.41
IUPAC Nametert-butyl 4-[(2S)-4-(5-amino-3-chloro-2-pyridinyl)-2-ethylpiperazin-1-yl]piperidine-1-carboxylate;(2S)-4-[3-chloro-5-(sulfamoylamino)-2-pyridinyl]-1-cyclohexyl-2-ethylpiperazine
SMILESCC[C@H]1CN(c2ncc(N)cc2Cl)CCN1C1CCN(C(=O)OC(C)(C)C)CC1.CC[C@H]1CN(c2ncc(NS(N)(=O)=O)cc2Cl)CCN1C1CCCCC1
InChIInChI=1S/C21H34ClN5O2.C17H28ClN5O2S/c1-5-16-14-26(19-18(22)12-15(23)13-24-19)10-11-27(16)17-6-8-25(9-7-17)20(28)29-21(2,3)4;1-2-14-12-22(8-9-23(14)15-6-4-3-5-7-15)17-16(18)10-13(11-20-17)21-26(19,24)25/h12-13,16-17H,5-11,14,23H2,1-4H3;10-11,14-15,21H,2-9,12H2,1H3,(H2,19,24,25)/t16-;14-/m00/s1
InChIKeyLIDOJKFKSNBWJW-WJNUGGBXSA-N
XLogP6.20
TPSA166.49 Ų
H-Bond Donors3
H-Bond Acceptors11
Rotatable Bonds8
Heavy Atoms55
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500825.95
LogP ≤ 56.20
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1011

Analyze tert-butyl 4-[(2S)-4-(5-amino-3-chloro-2-pyridinyl)-2-ethylpiperazin-1-yl]piperidine-1-carboxylate;(2S)-4-[3-chloro-5-(sulfamoylamino)-2-pyridinyl]-1-cyclohexyl-2-ethylpiperazine with MolForge

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Launch Full Analysis

Related Compounds

5-chloro-2-[[4-[(2S)-4-[3-chloro-5-(methanesulfonamido)-2-pyridinyl]-2-ethylpiperazin-1-yl]piperidin-1-yl]methyl]benzamide
CID 11853697
5-chloro-6-[(3S)-4-[1-[(4-chloro-2-fluorophenyl)methyl]piperidin-4-yl]-3-ethylpiperazin-1-yl]pyridin-3-amine;phenyl N-[5-chloro-6-[(3S)-4-[1-[(4-chloro-2-fluorophenyl)methyl]piperidin-4-yl]-3-ethylpiperazin-1-yl]-3-pyridinyl]carbamate
CID 160830723
6-[(3S)-4-[1-[(2-amino-4-chlorophenyl)methyl]piperidin-4-yl]-3-ethylpiperazin-1-yl]-5-chloro-N-methylperoxysulfanylpyridin-3-amine;5-chloro-6-[(3S)-4-cyclohexyl-3-ethylpiperazin-1-yl]-N-methylperoxysulfanylpyridin-3-amine
CID 160978706
N-[5-chloro-6-[4-[1-[(4-chloro-2-cyanophenyl)methyl]piperidin-4-yl]-3-ethylpiperazin-1-yl]-3-pyridinyl]methanesulfonamide;ethane
CID 143280329
(2S)-4-[3-chloro-5-(1H-imidazol-2-yl)-2-pyridinyl]-2-ethyl-1-[1-[4-[3-methyl-3-(sulfamoylamino)but-1-ynyl]benzoyl]piperidin-4-yl]piperazine
CID 59772545
tert-butyl N-[2-[4-[[4-[(2S)-4-[3-chloro-5-(1H-imidazol-2-yl)-2-pyridinyl]-2-ethylpiperazin-1-yl]piperidin-1-yl]methyl]phenyl]propan-2-ylsulfamoyl]carbamate
CID 70850357
5-chloro-6-[(3S)-4-[1-[(4-chloro-2-fluorophenyl)methyl]piperidin-4-yl]-3-ethylpiperazin-1-yl]pyridine-3-carbohydrazide
CID 59427698
5-chloro-6-[(3S)-4-[1-[(4-chlorophenyl)methyl]piperidin-4-yl]-3-ethylpiperazin-1-yl]-N-propan-2-ylpyridine-3-carboxamide;molecular hydrogen
CID 161221227
(4-bromophenyl)-[4-[(2S)-4-[3-chloro-5-(hydroxymethyl)-2-pyridinyl]-2-ethylpiperazin-1-yl]piperidin-1-yl]methanone
CID 59427695
tert-butyl 4-[4-(5-carbamoyl-1,3-dimethyl-6-oxopyrazin-2-yl)-2-ethylpiperazin-1-yl]piperidine-1-carboxylate
CID 143445351
N-[6-[4-[1-[(4-chlorophenyl)methyl]piperidin-4-yl]-3-ethylpiperazin-1-yl]-5-methyl-3-pyridinyl]methanesulfonamide
CID 143279979
N-[5-chloro-6-[(3S)-4-[1-[(4-chloro-2-methoxyphenyl)methyl]piperidin-4-yl]-3-propylpiperazin-1-yl]-3-pyridinyl]methanesulfonamide
CID 148799423

Frequently Asked Questions

What is the IUPAC name of tert-butyl 4-[(2S)-4-(5-amino-3-chloro-2-pyridinyl)-2-ethylpiperazin-1-yl]piperidine-1-carboxylate;(2S)-4-[3-chloro-5-(sulfamoylamino)-2-pyridinyl]-1-cyclohexyl-2-ethylpiperazine?
The IUPAC name of tert-butyl 4-[(2S)-4-(5-amino-3-chloro-2-pyridinyl)-2-ethylpiperazin-1-yl]piperidine-1-carboxylate;(2S)-4-[3-chloro-5-(sulfamoylamino)-2-pyridinyl]-1-cyclohexyl-2-ethylpiperazine (CID 159357844) is tert-butyl 4-[(2S)-4-(5-amino-3-chloro-2-pyridinyl)-2-ethylpiperazin-1-yl]piperidine-1-carboxylate;(2S)-4-[3-chloro-5-(sulfamoylamino)-2-pyridinyl]-1-cyclohexyl-2-ethylpiperazine.
What is the SMILES notation for tert-butyl 4-[(2S)-4-(5-amino-3-chloro-2-pyridinyl)-2-ethylpiperazin-1-yl]piperidine-1-carboxylate;(2S)-4-[3-chloro-5-(sulfamoylamino)-2-pyridinyl]-1-cyclohexyl-2-ethylpiperazine?
The canonical SMILES for tert-butyl 4-[(2S)-4-(5-amino-3-chloro-2-pyridinyl)-2-ethylpiperazin-1-yl]piperidine-1-carboxylate;(2S)-4-[3-chloro-5-(sulfamoylamino)-2-pyridinyl]-1-cyclohexyl-2-ethylpiperazine is CC[C@H]1CN(c2ncc(N)cc2Cl)CCN1C1CCN(C(=O)OC(C)(C)C)CC1.CC[C@H]1CN(c2ncc(NS(N)(=O)=O)cc2Cl)CCN1C1CCCCC1.
What is the InChIKey of tert-butyl 4-[(2S)-4-(5-amino-3-chloro-2-pyridinyl)-2-ethylpiperazin-1-yl]piperidine-1-carboxylate;(2S)-4-[3-chloro-5-(sulfamoylamino)-2-pyridinyl]-1-cyclohexyl-2-ethylpiperazine?
The InChIKey is LIDOJKFKSNBWJW-WJNUGGBXSA-N. The full InChI is InChI=1S/C21H34ClN5O2.C17H28ClN5O2S/c1-5-16-14-26(19-18(22)12-15(23)13-24-19)10-11-27(16)17-6-8-25(9-7-17)20(28)29-21(2,3)4;1-2-14-12-22(8-9-23(14)15-6-4-3-5-7-15)17-16(18)10-13(11-20-17)21-26(19,24)25/h12-13,16-17H,5-11,14,23H2,1-4H3;10-11,14-15,21H,2-9,12H2,1H3,(H2,19,24,25)/t16-;14-/m00/s1.
What are the key properties of tert-butyl 4-[(2S)-4-(5-amino-3-chloro-2-pyridinyl)-2-ethylpiperazin-1-yl]piperidine-1-carboxylate;(2S)-4-[3-chloro-5-(sulfamoylamino)-2-pyridinyl]-1-cyclohexyl-2-ethylpiperazine?
tert-butyl 4-[(2S)-4-(5-amino-3-chloro-2-pyridinyl)-2-ethylpiperazin-1-yl]piperidine-1-carboxylate;(2S)-4-[3-chloro-5-(sulfamoylamino)-2-pyridinyl]-1-cyclohexyl-2-ethylpiperazine has a molecular weight of 825.95 g/mol, XLogP of 6.20, 8 rotatable bonds, 3 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 4-[(2S)-4-(5-amino-3-chloro-2-pyridinyl)-2-ethylpiperazin-1-yl]piperidine-1-carboxylate;(2S)-4-[3-chloro-5-(sulfamoylamino)-2-pyridinyl]-1-cyclohexyl-2-ethylpiperazine is sourced from PubChem (CID 159357844), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).