tert-butyl 4-[2-[2-[(5-methoxycarbonylthiophen-2-yl)methylamino]phenyl]ethylamino]piperidine-1-carboxylate

C25H35N3O4S — CID 69108223

IUPACtert-butyl 4-[2-[2-[(5-methoxycarbonylthiophen-2-yl)methylamino]phenyl]ethylamino]piperidine-1-carboxylate
SMILESCOC(=O)c1ccc(CNc2ccccc2CCNC2CCN(C(=O)OC(C)(C)C)CC2)s1
InChIInChI=1S/C25H35N3O4S/c1-25(2,3)32-24(30)28-15-12-19(13-16-28)26-14-11-18-7-5-6-8-21(18)27-17-20-9-10-22(33-20)23(29)31-4/h5-10,19,26-27H,11-17H2,1-4H3
InChIKeySIEYFFRWKQUDOV-UHFFFAOYSA-N
MW473.64 g/mol
LogP4.68
Rot. Bonds8

About tert-butyl 4-[2-[2-[(5-methoxycarbonylthiophen-2-yl)methylamino]phenyl]ethylamino]piperidine-1-carboxylate

tert-butyl 4-[2-[2-[(5-methoxycarbonylthiophen-2-yl)methylamino]phenyl]ethylamino]piperidine-1-carboxylate (PubChem CID 69108223) has the molecular formula C25H35N3O4S and a molecular weight of 473.64 g/mol. Its IUPAC name is tert-butyl 4-[2-[2-[(5-methoxycarbonylthiophen-2-yl)methylamino]phenyl]ethylamino]piperidine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 4-[2-[2-[(5-methoxycarbonylthiophen-2-yl)methylamino]phenyl]ethylamino]piperidine-1-carboxylate
PubChem CID69108223
Molecular FormulaC25H35N3O4S
Molecular Weight473.64 g/mol
Exact Mass473.23
IUPAC Nametert-butyl 4-[2-[2-[(5-methoxycarbonylthiophen-2-yl)methylamino]phenyl]ethylamino]piperidine-1-carboxylate
SMILESCOC(=O)c1ccc(CNc2ccccc2CCNC2CCN(C(=O)OC(C)(C)C)CC2)s1
InChIInChI=1S/C25H35N3O4S/c1-25(2,3)32-24(30)28-15-12-19(13-16-28)26-14-11-18-7-5-6-8-21(18)27-17-20-9-10-22(33-20)23(29)31-4/h5-10,19,26-27H,11-17H2,1-4H3
InChIKeySIEYFFRWKQUDOV-UHFFFAOYSA-N
XLogP4.68
TPSA79.90 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500473.64
LogP ≤ 54.68
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Related Compounds

tert-butyl (4S)-4-[2-(2-hydroxyphenyl)ethylamino]azepane-1-carboxylate
CID 99853627
tert-butyl 4-[2-(2-amino-3-pyridinyl)ethylamino]piperidine-1-carboxylate
CID 68535771
tert-butyl 4-[(5-methoxycarbonylthiophen-2-yl)carbamoylamino]piperidine-1-carboxylate
CID 25071103
tert-butyl 4-[[2-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]phenyl]methylamino]azepane-1-carboxylate
CID 113383797
tert-butyl 4-[2-(4-chlorophenyl)ethylamino]piperidine-1-carboxylate
CID 75365665
tert-butyl 4-(thiophen-2-ylmethylamino)piperidine-1-carboxylate
CID 43652164
tert-butyl (3S)-3-[2-(2-bromophenyl)ethylamino]piperidine-1-carboxylate
CID 97056740
tert-butyl 4-[(3-iodo-3-oxopropyl)amino]piperidine-1-carboxylate
CID 89193788
tert-butyl 4-(furan-2-ylmethylamino)piperidine-1-carboxylate;hydrochloride
CID 75365791
1-[4-[2-(2-methoxyphenyl)ethylamino]piperidin-1-yl]ethanone
CID 23768743
tert-butyl 4-[2-(phenylmethoxycarbonylamino)ethylamino]piperidine-1-carboxylate
CID 18971591
tert-butyl 4-[(4-bromo-5-chlorothiophen-2-yl)methylamino]piperidine-1-carboxylate
CID 103527151

Frequently Asked Questions

What is the IUPAC name of tert-butyl 4-[2-[2-[(5-methoxycarbonylthiophen-2-yl)methylamino]phenyl]ethylamino]piperidine-1-carboxylate?
The IUPAC name of tert-butyl 4-[2-[2-[(5-methoxycarbonylthiophen-2-yl)methylamino]phenyl]ethylamino]piperidine-1-carboxylate (CID 69108223) is tert-butyl 4-[2-[2-[(5-methoxycarbonylthiophen-2-yl)methylamino]phenyl]ethylamino]piperidine-1-carboxylate.
What is the SMILES notation for tert-butyl 4-[2-[2-[(5-methoxycarbonylthiophen-2-yl)methylamino]phenyl]ethylamino]piperidine-1-carboxylate?
The canonical SMILES for tert-butyl 4-[2-[2-[(5-methoxycarbonylthiophen-2-yl)methylamino]phenyl]ethylamino]piperidine-1-carboxylate is COC(=O)c1ccc(CNc2ccccc2CCNC2CCN(C(=O)OC(C)(C)C)CC2)s1.
What is the InChIKey of tert-butyl 4-[2-[2-[(5-methoxycarbonylthiophen-2-yl)methylamino]phenyl]ethylamino]piperidine-1-carboxylate?
The InChIKey is SIEYFFRWKQUDOV-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H35N3O4S/c1-25(2,3)32-24(30)28-15-12-19(13-16-28)26-14-11-18-7-5-6-8-21(18)27-17-20-9-10-22(33-20)23(29)31-4/h5-10,19,26-27H,11-17H2,1-4H3.
What are the key properties of tert-butyl 4-[2-[2-[(5-methoxycarbonylthiophen-2-yl)methylamino]phenyl]ethylamino]piperidine-1-carboxylate?
tert-butyl 4-[2-[2-[(5-methoxycarbonylthiophen-2-yl)methylamino]phenyl]ethylamino]piperidine-1-carboxylate has a molecular weight of 473.64 g/mol, XLogP of 4.68, 8 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 4-[2-[2-[(5-methoxycarbonylthiophen-2-yl)methylamino]phenyl]ethylamino]piperidine-1-carboxylate is sourced from PubChem (CID 69108223), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).