(3S)-2-tert-butyl-3-[[2-(carbamoylamino)-5-(3-methoxyphenyl)thiophene-3-carbonyl]amino]piperidine-1-carboxylic acid

C23H30N4O5S — CID 69270422

IUPAC(3S)-2-tert-butyl-3-[[2-(carbamoylamino)-5-(3-methoxyphenyl)thiophene-3-carbonyl]amino]piperidine-1-carboxylic acid
SMILESCOc1cccc(-c2cc(C(=O)N[C@H]3CCCN(C(=O)O)C3C(C)(C)C)c(NC(N)=O)s2)c1
InChIInChI=1S/C23H30N4O5S/c1-23(2,3)18-16(9-6-10-27(18)22(30)31)25-19(28)15-12-17(33-20(15)26-21(24)29)13-7-5-8-14(11-13)32-4/h5,7-8,11-12,16,18H,6,9-10H2,1-4H3,(H,25,28)(H,30,31)(H3,24,26,29)/t16-,18?/m0/s1
InChIKeyQAKGWRYYROKRPT-ATNAJCNCSA-N
MW474.58 g/mol
LogP4.20
Rot. Bonds5

About (3S)-2-tert-butyl-3-[[2-(carbamoylamino)-5-(3-methoxyphenyl)thiophene-3-carbonyl]amino]piperidine-1-carboxylic acid

(3S)-2-tert-butyl-3-[[2-(carbamoylamino)-5-(3-methoxyphenyl)thiophene-3-carbonyl]amino]piperidine-1-carboxylic acid (PubChem CID 69270422) has the molecular formula C23H30N4O5S and a molecular weight of 474.58 g/mol. Its IUPAC name is (3S)-2-tert-butyl-3-[[2-(carbamoylamino)-5-(3-methoxyphenyl)thiophene-3-carbonyl]amino]piperidine-1-carboxylic acid.

Molecular Properties

Compound Name(3S)-2-tert-butyl-3-[[2-(carbamoylamino)-5-(3-methoxyphenyl)thiophene-3-carbonyl]amino]piperidine-1-carboxylic acid
PubChem CID69270422
Molecular FormulaC23H30N4O5S
Molecular Weight474.58 g/mol
Exact Mass474.19
IUPAC Name(3S)-2-tert-butyl-3-[[2-(carbamoylamino)-5-(3-methoxyphenyl)thiophene-3-carbonyl]amino]piperidine-1-carboxylic acid
SMILESCOc1cccc(-c2cc(C(=O)N[C@H]3CCCN(C(=O)O)C3C(C)(C)C)c(NC(N)=O)s2)c1
InChIInChI=1S/C23H30N4O5S/c1-23(2,3)18-16(9-6-10-27(18)22(30)31)25-19(28)15-12-17(33-20(15)26-21(24)29)13-7-5-8-14(11-13)32-4/h5,7-8,11-12,16,18H,6,9-10H2,1-4H3,(H,25,28)(H,30,31)(H3,24,26,29)/t16-,18?/m0/s1
InChIKeyQAKGWRYYROKRPT-ATNAJCNCSA-N
XLogP4.20
TPSA133.99 Ų
H-Bond Donors4
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500474.58
LogP ≤ 54.20
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 105

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Related Compounds

(3S)-2-tert-butyl-3-[[2-(carbamoylamino)-5-piperidin-1-ylthiophene-3-carbonyl]amino]piperidine-1-carboxylic acid
CID 67077498
2-(carbamoylamino)-N-(1-ethylpiperidin-3-yl)-5-phenylthiophene-3-carboxamide
CID 67078144
N-(1-azabicyclo[2.2.2]octan-3-yl)-2-(carbamoylamino)-5-phenylthiophene-3-carboxamide
CID 75070149
2-(carbamoylamino)-5-(4-methoxyphenyl)-N-[1-(2-phenylethyl)piperidin-4-yl]thiophene-3-carboxamide
CID 174506569
2-[(3-methoxybenzoyl)amino]-5-phenylthiophene-3-carboxamide
CID 4826880
tert-butyl (3S)-3-[[5-bromo-2-(carbamoylamino)thiophene-3-carbonyl]amino]piperidine-1-carboxylate;(3S)-2-tert-butyl-3-[[2-(carbamoylamino)-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)thiophene-3-carbonyl]amino]piperidine-1-carboxylic acid
CID 87260218
2-(carbamoylamino)-5-(4-chlorophenyl)thiophene-3-carboxamide;2-(carbamoylamino)-5-(3,4-dichlorophenyl)thiophene-3-carboxamide;2-(carbamoylamino)-5-[3-(hydroxymethyl)phenyl]thiophene-3-carboxamide;2-(carbamoylamino)-5-(3-methoxyphenyl)thiophene-3-carboxamide;2-(carbamoylamino)-5-(4-methoxyphenyl)thiophene-3-carboxamide
CID 173236287
2-(carbamoylamino)-5-(4-methoxyphenyl)-N-(2-phenoxyethyl)thiophene-3-carboxamide
CID 11560615
2-acetamido-N-(3-methoxyphenyl)-5-phenylthiophene-3-carboxamide
CID 7673753
[3-[(3S)-3-aminoazepane-1-carbonyl]-5-(4-methoxyphenyl)thiophen-2-yl]urea;hydrochloride
CID 68960850
2-tert-butyl-4-(3-methoxyphenyl)-3-methylpiperazine-1-carboxylic acid
CID 71008540
(2S)-2-tert-butyl-4-(3-methoxyphenyl)-3-methylpiperazine-1-carboxylic acid
CID 71008911

Frequently Asked Questions

What is the IUPAC name of (3S)-2-tert-butyl-3-[[2-(carbamoylamino)-5-(3-methoxyphenyl)thiophene-3-carbonyl]amino]piperidine-1-carboxylic acid?
The IUPAC name of (3S)-2-tert-butyl-3-[[2-(carbamoylamino)-5-(3-methoxyphenyl)thiophene-3-carbonyl]amino]piperidine-1-carboxylic acid (CID 69270422) is (3S)-2-tert-butyl-3-[[2-(carbamoylamino)-5-(3-methoxyphenyl)thiophene-3-carbonyl]amino]piperidine-1-carboxylic acid.
What is the SMILES notation for (3S)-2-tert-butyl-3-[[2-(carbamoylamino)-5-(3-methoxyphenyl)thiophene-3-carbonyl]amino]piperidine-1-carboxylic acid?
The canonical SMILES for (3S)-2-tert-butyl-3-[[2-(carbamoylamino)-5-(3-methoxyphenyl)thiophene-3-carbonyl]amino]piperidine-1-carboxylic acid is COc1cccc(-c2cc(C(=O)N[C@H]3CCCN(C(=O)O)C3C(C)(C)C)c(NC(N)=O)s2)c1.
What is the InChIKey of (3S)-2-tert-butyl-3-[[2-(carbamoylamino)-5-(3-methoxyphenyl)thiophene-3-carbonyl]amino]piperidine-1-carboxylic acid?
The InChIKey is QAKGWRYYROKRPT-ATNAJCNCSA-N. The full InChI is InChI=1S/C23H30N4O5S/c1-23(2,3)18-16(9-6-10-27(18)22(30)31)25-19(28)15-12-17(33-20(15)26-21(24)29)13-7-5-8-14(11-13)32-4/h5,7-8,11-12,16,18H,6,9-10H2,1-4H3,(H,25,28)(H,30,31)(H3,24,26,29)/t16-,18?/m0/s1.
What are the key properties of (3S)-2-tert-butyl-3-[[2-(carbamoylamino)-5-(3-methoxyphenyl)thiophene-3-carbonyl]amino]piperidine-1-carboxylic acid?
(3S)-2-tert-butyl-3-[[2-(carbamoylamino)-5-(3-methoxyphenyl)thiophene-3-carbonyl]amino]piperidine-1-carboxylic acid has a molecular weight of 474.58 g/mol, XLogP of 4.20, 5 rotatable bonds, 4 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-2-tert-butyl-3-[[2-(carbamoylamino)-5-(3-methoxyphenyl)thiophene-3-carbonyl]amino]piperidine-1-carboxylic acid is sourced from PubChem (CID 69270422), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).