tert-butyl N-[1-[4-[5-(2-tert-butyl-4-pyridinyl)thiophen-3-yl]-3-chlorobenzoyl]piperidin-3-yl]carbamate

C30H36ClN3O3S — CID 134273165

IUPACtert-butyl N-[1-[4-[5-(2-tert-butyl-4-pyridinyl)thiophen-3-yl]-3-chlorobenzoyl]piperidin-3-yl]carbamate
SMILESCC(C)(C)OC(=O)NC1CCCN(C(=O)c2ccc(-c3csc(-c4ccnc(C(C)(C)C)c4)c3)c(Cl)c2)C1
InChIInChI=1S/C30H36ClN3O3S/c1-29(2,3)26-16-19(11-12-32-26)25-15-21(18-38-25)23-10-9-20(14-24(23)31)27(35)34-13-7-8-22(17-34)33-28(36)37-30(4,5)6/h9-12,14-16,18,22H,7-8,13,17H2,1-6H3,(H,33,36)
InChIKeyWOGSJTOOMNAJBM-UHFFFAOYSA-N
MW554.16 g/mol
LogP7.56
Rot. Bonds4

About tert-butyl N-[1-[4-[5-(2-tert-butyl-4-pyridinyl)thiophen-3-yl]-3-chlorobenzoyl]piperidin-3-yl]carbamate

tert-butyl N-[1-[4-[5-(2-tert-butyl-4-pyridinyl)thiophen-3-yl]-3-chlorobenzoyl]piperidin-3-yl]carbamate (PubChem CID 134273165) has the molecular formula C30H36ClN3O3S and a molecular weight of 554.16 g/mol. Its IUPAC name is tert-butyl N-[1-[4-[5-(2-tert-butyl-4-pyridinyl)thiophen-3-yl]-3-chlorobenzoyl]piperidin-3-yl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[1-[4-[5-(2-tert-butyl-4-pyridinyl)thiophen-3-yl]-3-chlorobenzoyl]piperidin-3-yl]carbamate
PubChem CID134273165
Molecular FormulaC30H36ClN3O3S
Molecular Weight554.16 g/mol
Exact Mass553.22
IUPAC Nametert-butyl N-[1-[4-[5-(2-tert-butyl-4-pyridinyl)thiophen-3-yl]-3-chlorobenzoyl]piperidin-3-yl]carbamate
SMILESCC(C)(C)OC(=O)NC1CCCN(C(=O)c2ccc(-c3csc(-c4ccnc(C(C)(C)C)c4)c3)c(Cl)c2)C1
InChIInChI=1S/C30H36ClN3O3S/c1-29(2,3)26-16-19(11-12-32-26)25-15-21(18-38-25)23-10-9-20(14-24(23)31)27(35)34-13-7-8-22(17-34)33-28(36)37-30(4,5)6/h9-12,14-16,18,22H,7-8,13,17H2,1-6H3,(H,33,36)
InChIKeyWOGSJTOOMNAJBM-UHFFFAOYSA-N
XLogP7.56
TPSA71.53 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500554.16
LogP ≤ 57.56
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

1-[1-[4-[5-(2-tert-butyl-4-pyridinyl)thiophen-3-yl]-3-chlorobenzoyl]piperidin-3-yl]-3-cyclopropylurea
CID 134277224
tert-butyl 3-[[4-[5-(2-tert-butyl-4-pyridinyl)thiophen-3-yl]-3-chlorobenzoyl]amino]piperidine-1-carboxylate
CID 134273204
[(3R)-3-aminopiperidin-1-yl]-[4-[5-(2-tert-butyl-4-pyridinyl)thiophen-3-yl]-3-chlorophenyl]methanone
CID 140844470
[(3S)-3-aminopiperidin-1-yl]-[4-[4-(2-tert-butyl-4-pyridinyl)thiophen-2-yl]-3-chlorophenyl]methanone
CID 140844454
[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 N-[1-(4-chloroquinazoline-7-carbonyl)piperidin-3-yl]carbamate
CID 86598057
[3-chloro-4-[5-[2-(dimethylamino)-4-pyridinyl]thiophen-3-yl]phenyl]-piperidin-1-ylmethanone
CID 134273266
tert-butyl N-(1-benzoylpiperidin-3-yl)carbamate
CID 60549057
tert-butyl N-[(3S)-1-(6-chloropyridine-3-carbonyl)pyrrolidin-3-yl]carbamate
CID 166934663
(3-aminopiperidin-1-yl)-[4-[5-(2-tert-butyl-4-pyridinyl)thiophen-3-yl]-3-chlorophenyl]methanone;4-borono-3-chlorobenzoic acid;4-(4-bromothiophen-2-yl)-2-tert-butylpyridine;tert-butyl 2-[1-[4-[5-(2-tert-butyl-4-pyridinyl)thiophen-3-yl]-3-chlorobenzoyl]piperidin-3-yl]acetate;tert-butyl N-piperidin-3-ylcarbamate;4-[5-(2-tert-butyl-4-pyridinyl)thiophen-3-yl]-3-chlorobenzoic acid;bis([4-[5-(2-tert-butyl-4-pyridinyl)thiophen-3-yl]-3-chlorophenyl]-[3-[2-(4-chlorophenyl)ethyl]piperidin-1-yl]methanone);2-tert-butyl-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyridine;4-chlorobenzaldehyde;2,4-dibromothiophene;hydrochloride
CID 157311733
tert-butyl N-[(3S)-1-(3-amino-4-propan-2-yloxybenzoyl)piperidin-3-yl]carbamate
CID 171933176

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[1-[4-[5-(2-tert-butyl-4-pyridinyl)thiophen-3-yl]-3-chlorobenzoyl]piperidin-3-yl]carbamate?
The IUPAC name of tert-butyl N-[1-[4-[5-(2-tert-butyl-4-pyridinyl)thiophen-3-yl]-3-chlorobenzoyl]piperidin-3-yl]carbamate (CID 134273165) is tert-butyl N-[1-[4-[5-(2-tert-butyl-4-pyridinyl)thiophen-3-yl]-3-chlorobenzoyl]piperidin-3-yl]carbamate.
What is the SMILES notation for tert-butyl N-[1-[4-[5-(2-tert-butyl-4-pyridinyl)thiophen-3-yl]-3-chlorobenzoyl]piperidin-3-yl]carbamate?
The canonical SMILES for tert-butyl N-[1-[4-[5-(2-tert-butyl-4-pyridinyl)thiophen-3-yl]-3-chlorobenzoyl]piperidin-3-yl]carbamate is CC(C)(C)OC(=O)NC1CCCN(C(=O)c2ccc(-c3csc(-c4ccnc(C(C)(C)C)c4)c3)c(Cl)c2)C1.
What is the InChIKey of tert-butyl N-[1-[4-[5-(2-tert-butyl-4-pyridinyl)thiophen-3-yl]-3-chlorobenzoyl]piperidin-3-yl]carbamate?
The InChIKey is WOGSJTOOMNAJBM-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H36ClN3O3S/c1-29(2,3)26-16-19(11-12-32-26)25-15-21(18-38-25)23-10-9-20(14-24(23)31)27(35)34-13-7-8-22(17-34)33-28(36)37-30(4,5)6/h9-12,14-16,18,22H,7-8,13,17H2,1-6H3,(H,33,36).
What are the key properties of tert-butyl N-[1-[4-[5-(2-tert-butyl-4-pyridinyl)thiophen-3-yl]-3-chlorobenzoyl]piperidin-3-yl]carbamate?
tert-butyl N-[1-[4-[5-(2-tert-butyl-4-pyridinyl)thiophen-3-yl]-3-chlorobenzoyl]piperidin-3-yl]carbamate has a molecular weight of 554.16 g/mol, XLogP of 7.56, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[1-[4-[5-(2-tert-butyl-4-pyridinyl)thiophen-3-yl]-3-chlorobenzoyl]piperidin-3-yl]carbamate is sourced from PubChem (CID 134273165), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).