[(3S)-3-aminopiperidin-1-yl]-[4-[4-(2-tert-butyl-4-pyridinyl)thiophen-2-yl]-3-chlorophenyl]methanone

C25H28ClN3OS — CID 140844454

IUPAC[(3S)-3-aminopiperidin-1-yl]-[4-[4-(2-tert-butyl-4-pyridinyl)thiophen-2-yl]-3-chlorophenyl]methanone
SMILESCC(C)(C)c1cc(-c2csc(-c3ccc(C(=O)N4CCC[C@H](N)C4)cc3Cl)c2)ccn1
InChIInChI=1S/C25H28ClN3OS/c1-25(2,3)23-13-16(8-9-28-23)18-12-22(31-15-18)20-7-6-17(11-21(20)26)24(30)29-10-4-5-19(27)14-29/h6-9,11-13,15,19H,4-5,10,14,27H2,1-3H3/t19-/m0/s1
InChIKeyBCOGHWDTPCYMMF-IBGZPJMESA-N
MW454.04 g/mol
LogP5.99
Rot. Bonds3

About [(3S)-3-aminopiperidin-1-yl]-[4-[4-(2-tert-butyl-4-pyridinyl)thiophen-2-yl]-3-chlorophenyl]methanone

[(3S)-3-aminopiperidin-1-yl]-[4-[4-(2-tert-butyl-4-pyridinyl)thiophen-2-yl]-3-chlorophenyl]methanone (PubChem CID 140844454) has the molecular formula C25H28ClN3OS and a molecular weight of 454.04 g/mol. Its IUPAC name is [(3S)-3-aminopiperidin-1-yl]-[4-[4-(2-tert-butyl-4-pyridinyl)thiophen-2-yl]-3-chlorophenyl]methanone.

Molecular Properties

Compound Name[(3S)-3-aminopiperidin-1-yl]-[4-[4-(2-tert-butyl-4-pyridinyl)thiophen-2-yl]-3-chlorophenyl]methanone
PubChem CID140844454
Molecular FormulaC25H28ClN3OS
Molecular Weight454.04 g/mol
Exact Mass453.16
IUPAC Name[(3S)-3-aminopiperidin-1-yl]-[4-[4-(2-tert-butyl-4-pyridinyl)thiophen-2-yl]-3-chlorophenyl]methanone
SMILESCC(C)(C)c1cc(-c2csc(-c3ccc(C(=O)N4CCC[C@H](N)C4)cc3Cl)c2)ccn1
InChIInChI=1S/C25H28ClN3OS/c1-25(2,3)23-13-16(8-9-28-23)18-12-22(31-15-18)20-7-6-17(11-21(20)26)24(30)29-10-4-5-19(27)14-29/h6-9,11-13,15,19H,4-5,10,14,27H2,1-3H3/t19-/m0/s1
InChIKeyBCOGHWDTPCYMMF-IBGZPJMESA-N
XLogP5.99
TPSA59.22 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500454.04
LogP ≤ 55.99
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

[(3R)-3-aminopiperidin-1-yl]-[4-[5-(2-tert-butyl-4-pyridinyl)thiophen-3-yl]-3-chlorophenyl]methanone
CID 140844470
1-[1-[4-[5-(2-tert-butyl-4-pyridinyl)thiophen-3-yl]-3-chlorobenzoyl]piperidin-3-yl]-3-cyclopropylurea
CID 134277224
tert-butyl N-[1-[4-[5-(2-tert-butyl-4-pyridinyl)thiophen-3-yl]-3-chlorobenzoyl]piperidin-3-yl]carbamate
CID 134273165
[4-[5-(2-tert-butyl-4-pyridinyl)thiophen-3-yl]-3-chlorophenyl]-morpholin-4-ylmethanone
CID 134273167
[4-[5-(2-tert-butyl-4-pyridinyl)thiophen-3-yl]-3-chlorophenyl]-(3,3-difluoropyrrolidin-1-yl)methanone
CID 134273160
tert-butyl 3-[[4-[5-(2-tert-butyl-4-pyridinyl)thiophen-3-yl]-3-chlorobenzoyl]amino]piperidine-1-carboxylate
CID 134273204
[4-[5-(2-tert-butyl-4-pyridinyl)-4-methyl-3-pyridinyl]-3-chlorophenyl]-(4-hydroxypiperidin-1-yl)methanone
CID 139350964
[3-chloro-4-[5-[2-(dimethylamino)-4-pyridinyl]thiophen-3-yl]phenyl]-piperidin-1-ylmethanone
CID 134273266
(3-aminopiperidin-1-yl)-(2-methyl-4-pyridinyl)methanone
CID 106752260
(3-aminopiperidin-1-yl)-(4-tert-butylphenyl)methanone;hydrochloride
CID 75526663
[4-[5-(2-tert-butyl-4-pyridinyl)-3-pyridinyl]-3-chlorophenyl]-[(3R,4R)-4-fluoro-3-hydroxypiperidin-1-yl]methanone;[4-[5-(2-tert-butyl-4-pyridinyl)-3-pyridinyl]-3-chlorophenyl]-(4-fluoro-3-hydroxypiperidin-1-yl)methanone;[4-[5-(2-tert-butyl-4-pyridinyl)-3-pyridinyl]-3-chlorophenyl]-[(3R,4S)-3-hydroxy-4-methylpiperidin-1-yl]methanone;[4-[5-(2-tert-butyl-4-pyridinyl)-3-pyridinyl]-3-chlorophenyl]-[2-(2-hydroxypropan-2-yl)pyrrolidin-1-yl]methanone;[4-[5-(2-tert-butyl-4-pyridinyl)-3-pyridinyl]-3-chlorophenyl]-[(2R)-2-(2-hydroxypropan-2-yl)pyrrolidin-1-yl]methanone;[4-[5-(2-tert-butyl-4-pyridinyl)-3-pyridinyl]-3-chlorophenyl]-[(2S)-2-(2-hydroxypropan-2-yl)pyrrolidin-1-yl]methanone
CID 158013856
(3-aminopyrrolidin-1-yl)-(3,4-dichlorophenyl)methanone
CID 59657843

Frequently Asked Questions

What is the IUPAC name of [(3S)-3-aminopiperidin-1-yl]-[4-[4-(2-tert-butyl-4-pyridinyl)thiophen-2-yl]-3-chlorophenyl]methanone?
The IUPAC name of [(3S)-3-aminopiperidin-1-yl]-[4-[4-(2-tert-butyl-4-pyridinyl)thiophen-2-yl]-3-chlorophenyl]methanone (CID 140844454) is [(3S)-3-aminopiperidin-1-yl]-[4-[4-(2-tert-butyl-4-pyridinyl)thiophen-2-yl]-3-chlorophenyl]methanone.
What is the SMILES notation for [(3S)-3-aminopiperidin-1-yl]-[4-[4-(2-tert-butyl-4-pyridinyl)thiophen-2-yl]-3-chlorophenyl]methanone?
The canonical SMILES for [(3S)-3-aminopiperidin-1-yl]-[4-[4-(2-tert-butyl-4-pyridinyl)thiophen-2-yl]-3-chlorophenyl]methanone is CC(C)(C)c1cc(-c2csc(-c3ccc(C(=O)N4CCC[C@H](N)C4)cc3Cl)c2)ccn1.
What is the InChIKey of [(3S)-3-aminopiperidin-1-yl]-[4-[4-(2-tert-butyl-4-pyridinyl)thiophen-2-yl]-3-chlorophenyl]methanone?
The InChIKey is BCOGHWDTPCYMMF-IBGZPJMESA-N. The full InChI is InChI=1S/C25H28ClN3OS/c1-25(2,3)23-13-16(8-9-28-23)18-12-22(31-15-18)20-7-6-17(11-21(20)26)24(30)29-10-4-5-19(27)14-29/h6-9,11-13,15,19H,4-5,10,14,27H2,1-3H3/t19-/m0/s1.
What are the key properties of [(3S)-3-aminopiperidin-1-yl]-[4-[4-(2-tert-butyl-4-pyridinyl)thiophen-2-yl]-3-chlorophenyl]methanone?
[(3S)-3-aminopiperidin-1-yl]-[4-[4-(2-tert-butyl-4-pyridinyl)thiophen-2-yl]-3-chlorophenyl]methanone has a molecular weight of 454.04 g/mol, XLogP of 5.99, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [(3S)-3-aminopiperidin-1-yl]-[4-[4-(2-tert-butyl-4-pyridinyl)thiophen-2-yl]-3-chlorophenyl]methanone is sourced from PubChem (CID 140844454), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).