tert-butyl N-[1-(azepan-1-yl)-3-[(5-chlorothiophene-2-carbonyl)amino]-1-oxopropan-2-yl]carbamate

C19H28ClN3O4S — CID 77233525

IUPACtert-butyl N-[1-(azepan-1-yl)-3-[(5-chlorothiophene-2-carbonyl)amino]-1-oxopropan-2-yl]carbamate
SMILESCC(C)(C)OC(=O)NC(CNC(=O)c1ccc(Cl)s1)C(=O)N1CCCCCC1
InChIInChI=1S/C19H28ClN3O4S/c1-19(2,3)27-18(26)22-13(17(25)23-10-6-4-5-7-11-23)12-21-16(24)14-8-9-15(20)28-14/h8-9,13H,4-7,10-12H2,1-3H3,(H,21,24)(H,22,26)
InChIKeyDYGRNCWOBRLTSJ-UHFFFAOYSA-N
MW429.97 g/mol
LogP3.43
Rot. Bonds5

About tert-butyl N-[1-(azepan-1-yl)-3-[(5-chlorothiophene-2-carbonyl)amino]-1-oxopropan-2-yl]carbamate

tert-butyl N-[1-(azepan-1-yl)-3-[(5-chlorothiophene-2-carbonyl)amino]-1-oxopropan-2-yl]carbamate (PubChem CID 77233525) has the molecular formula C19H28ClN3O4S and a molecular weight of 429.97 g/mol. Its IUPAC name is tert-butyl N-[1-(azepan-1-yl)-3-[(5-chlorothiophene-2-carbonyl)amino]-1-oxopropan-2-yl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[1-(azepan-1-yl)-3-[(5-chlorothiophene-2-carbonyl)amino]-1-oxopropan-2-yl]carbamate
PubChem CID77233525
Molecular FormulaC19H28ClN3O4S
Molecular Weight429.97 g/mol
Exact Mass429.15
IUPAC Nametert-butyl N-[1-(azepan-1-yl)-3-[(5-chlorothiophene-2-carbonyl)amino]-1-oxopropan-2-yl]carbamate
SMILESCC(C)(C)OC(=O)NC(CNC(=O)c1ccc(Cl)s1)C(=O)N1CCCCCC1
InChIInChI=1S/C19H28ClN3O4S/c1-19(2,3)27-18(26)22-13(17(25)23-10-6-4-5-7-11-23)12-21-16(24)14-8-9-15(20)28-14/h8-9,13H,4-7,10-12H2,1-3H3,(H,21,24)(H,22,26)
InChIKeyDYGRNCWOBRLTSJ-UHFFFAOYSA-N
XLogP3.43
TPSA87.74 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500429.97
LogP ≤ 53.43
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Analyze tert-butyl N-[1-(azepan-1-yl)-3-[(5-chlorothiophene-2-carbonyl)amino]-1-oxopropan-2-yl]carbamate with MolForge

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Related Compounds

tert-butyl N-[(2S)-1-(5-chlorothiophen-2-yl)-1-oxopropan-2-yl]carbamate
CID 165468162
tert-butyl N-[1-(azepan-1-yl)-1-oxopropan-2-yl]carbamate
CID 24689322
5-chloro-N-[2-[[2-methyl-3-(2-oxopyrrolidin-1-yl)phenyl]sulfonylamino]-3-(4-methylpiperazin-1-yl)-3-oxopropyl]thiophene-2-carboxamide;hydrochloride
CID 77233478
tert-butyl N-(6-amino-1-oxo-1-pyrrolidin-1-ylhexan-2-yl)carbamate
CID 21252070
tert-butyl N-[2-[(5-chlorothiophene-2-carbonyl)amino]-3-[3-methyl-4-(3-oxomorpholin-4-yl)anilino]-3-oxopropyl]carbamate
CID 68884023
tert-butyl 4-[2-[(5-chlorothiophene-2-carbonyl)amino]-3-ethoxy-3-oxopropyl]piperidine-1-carboxylate
CID 137373257
5-chloro-N-[2-(4-methoxyphenyl)-2-pyrrolidin-1-ylethyl]thiophene-2-carboxamide
CID 43005379
tert-butyl N-[3-[benzyl(methyl)amino]-1-oxo-1-pyrrolidin-1-ylpropan-2-yl]carbamate
CID 66724319
tert-butyl 4-[2-[(5-chlorothiophene-2-carbonyl)amino]propyl]piperidine-1-carboxylate
CID 174994554
5-chloro-N-(2-piperidin-1-ylethyl)thiophene-2-carboxamide
CID 25237516
2-[4-[(2S)-3-[(5-chlorothiophene-2-carbonyl)amino]-2-[[2-methyl-3-(2-oxopyrrolidin-1-yl)phenyl]sulfonylamino]propanoyl]piperazin-1-yl]acetic acid
CID 70662301
ethyl 2-[4-[3-[(5-chlorothiophene-2-carbonyl)amino]-2-[[2-methyl-3-(2-oxopyrrolidin-1-yl)phenyl]sulfonylamino]propanoyl]piperazin-1-yl]acetate
CID 70662486

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[1-(azepan-1-yl)-3-[(5-chlorothiophene-2-carbonyl)amino]-1-oxopropan-2-yl]carbamate?
The IUPAC name of tert-butyl N-[1-(azepan-1-yl)-3-[(5-chlorothiophene-2-carbonyl)amino]-1-oxopropan-2-yl]carbamate (CID 77233525) is tert-butyl N-[1-(azepan-1-yl)-3-[(5-chlorothiophene-2-carbonyl)amino]-1-oxopropan-2-yl]carbamate.
What is the SMILES notation for tert-butyl N-[1-(azepan-1-yl)-3-[(5-chlorothiophene-2-carbonyl)amino]-1-oxopropan-2-yl]carbamate?
The canonical SMILES for tert-butyl N-[1-(azepan-1-yl)-3-[(5-chlorothiophene-2-carbonyl)amino]-1-oxopropan-2-yl]carbamate is CC(C)(C)OC(=O)NC(CNC(=O)c1ccc(Cl)s1)C(=O)N1CCCCCC1.
What is the InChIKey of tert-butyl N-[1-(azepan-1-yl)-3-[(5-chlorothiophene-2-carbonyl)amino]-1-oxopropan-2-yl]carbamate?
The InChIKey is DYGRNCWOBRLTSJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H28ClN3O4S/c1-19(2,3)27-18(26)22-13(17(25)23-10-6-4-5-7-11-23)12-21-16(24)14-8-9-15(20)28-14/h8-9,13H,4-7,10-12H2,1-3H3,(H,21,24)(H,22,26).
What are the key properties of tert-butyl N-[1-(azepan-1-yl)-3-[(5-chlorothiophene-2-carbonyl)amino]-1-oxopropan-2-yl]carbamate?
tert-butyl N-[1-(azepan-1-yl)-3-[(5-chlorothiophene-2-carbonyl)amino]-1-oxopropan-2-yl]carbamate has a molecular weight of 429.97 g/mol, XLogP of 3.43, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[1-(azepan-1-yl)-3-[(5-chlorothiophene-2-carbonyl)amino]-1-oxopropan-2-yl]carbamate is sourced from PubChem (CID 77233525), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).