5-chloro-N-[2-methyl-1-[3-methyl-4-(5-oxo-1,4-diazepane-1-carbonyl)anilino]-1-oxopropan-2-yl]thiophene-2-carboxamide

C22H25ClN4O4S — CID 58774368

IUPAC5-chloro-N-[2-methyl-1-[3-methyl-4-(5-oxo-1,4-diazepane-1-carbonyl)anilino]-1-oxopropan-2-yl]thiophene-2-carboxamide
SMILESCc1cc(NC(=O)C(C)(C)NC(=O)c2ccc(Cl)s2)ccc1C(=O)N1CCNC(=O)CC1
InChIInChI=1S/C22H25ClN4O4S/c1-13-12-14(4-5-15(13)20(30)27-10-8-18(28)24-9-11-27)25-21(31)22(2,3)26-19(29)16-6-7-17(23)32-16/h4-7,12H,8-11H2,1-3H3,(H,24,28)(H,25,31)(H,26,29)
InChIKeyKUKVUHISIRXREL-UHFFFAOYSA-N
MW476.99 g/mol
LogP2.82
Rot. Bonds5

About 5-chloro-N-[2-methyl-1-[3-methyl-4-(5-oxo-1,4-diazepane-1-carbonyl)anilino]-1-oxopropan-2-yl]thiophene-2-carboxamide

5-chloro-N-[2-methyl-1-[3-methyl-4-(5-oxo-1,4-diazepane-1-carbonyl)anilino]-1-oxopropan-2-yl]thiophene-2-carboxamide (PubChem CID 58774368) has the molecular formula C22H25ClN4O4S and a molecular weight of 476.99 g/mol. Its IUPAC name is 5-chloro-N-[2-methyl-1-[3-methyl-4-(5-oxo-1,4-diazepane-1-carbonyl)anilino]-1-oxopropan-2-yl]thiophene-2-carboxamide.

Molecular Properties

Compound Name5-chloro-N-[2-methyl-1-[3-methyl-4-(5-oxo-1,4-diazepane-1-carbonyl)anilino]-1-oxopropan-2-yl]thiophene-2-carboxamide
PubChem CID58774368
Molecular FormulaC22H25ClN4O4S
Molecular Weight476.99 g/mol
Exact Mass476.13
IUPAC Name5-chloro-N-[2-methyl-1-[3-methyl-4-(5-oxo-1,4-diazepane-1-carbonyl)anilino]-1-oxopropan-2-yl]thiophene-2-carboxamide
SMILESCc1cc(NC(=O)C(C)(C)NC(=O)c2ccc(Cl)s2)ccc1C(=O)N1CCNC(=O)CC1
InChIInChI=1S/C22H25ClN4O4S/c1-13-12-14(4-5-15(13)20(30)27-10-8-18(28)24-9-11-27)25-21(31)22(2,3)26-19(29)16-6-7-17(23)32-16/h4-7,12H,8-11H2,1-3H3,(H,24,28)(H,25,31)(H,26,29)
InChIKeyKUKVUHISIRXREL-UHFFFAOYSA-N
XLogP2.82
TPSA107.61 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500476.99
LogP ≤ 52.82
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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Related Compounds

5-chloro-N-[2-methyl-1-[3-methyl-4-(thiomorpholine-4-carbonyl)anilino]-1-oxopropan-2-yl]thiophene-2-carboxamide
CID 58774405
4-[[2-[(5-chlorothiophene-2-carbonyl)amino]-2-methylpropanoyl]amino]-2-methylbenzoic acid
CID 68637770
5-chloro-N-[1-[4-(3-hydroxypiperidine-1-carbonyl)-3-methylanilino]-2-methyl-1-oxopropan-2-yl]thiophene-2-carboxamide
CID 58774410
2-[(5-chlorothiophene-2-carbonyl)amino]-N-[3-methyl-4-(5-oxo-1,4-diazepane-1-carbonyl)phenyl]-7-oxabicyclo[2.2.1]heptane-2-carboxamide
CID 68637725
5-chloro-N-[1-[4-[2-(methoxymethyl)pyrrolidine-1-carbonyl]-3-methylanilino]-2-methyl-1-oxopropan-2-yl]thiophene-2-carboxamide
CID 70333175
2-methyl-4-[(5-oxo-1,4-diazepane-1-carbonyl)amino]benzoic acid
CID 63003774
5-chloro-N-[1-[(6-chloro-3-methyl-1,2,4,5-tetrahydro-3-benzazepin-8-yl)amino]-2-methyl-1-oxopropan-2-yl]thiophene-2-carboxamide
CID 59452248
(5-chlorothiophen-2-yl) N-[2-methyl-1-[3-methyl-4-(2-methylpyrrolidine-1-carbonyl)anilino]-1-oxopropan-2-yl]carbamate
CID 91447784
1-(2,4-dichlorobenzoyl)-1,4-diazepan-5-one
CID 55027869
methyl 2-[1-[4-[[2-[(5-chlorothiophen-2-yl)oxycarbonylamino]-2-methylpropanoyl]amino]-2-methylbenzoyl]piperidin-2-yl]acetate
CID 91470982
1-[5-tert-butyl-3-(5-oxo-1,4-diazepane-1-carbonyl)thiophen-2-yl]-3-(3-chloro-4-cyanophenyl)urea
CID 58679370
1-[5-tert-butyl-3-(5-oxo-1,4-diazepane-1-carbonyl)thiophen-2-yl]-3-(2,3-dichloro-4-methylphenyl)urea
CID 58679438

Frequently Asked Questions

What is the IUPAC name of 5-chloro-N-[2-methyl-1-[3-methyl-4-(5-oxo-1,4-diazepane-1-carbonyl)anilino]-1-oxopropan-2-yl]thiophene-2-carboxamide?
The IUPAC name of 5-chloro-N-[2-methyl-1-[3-methyl-4-(5-oxo-1,4-diazepane-1-carbonyl)anilino]-1-oxopropan-2-yl]thiophene-2-carboxamide (CID 58774368) is 5-chloro-N-[2-methyl-1-[3-methyl-4-(5-oxo-1,4-diazepane-1-carbonyl)anilino]-1-oxopropan-2-yl]thiophene-2-carboxamide.
What is the SMILES notation for 5-chloro-N-[2-methyl-1-[3-methyl-4-(5-oxo-1,4-diazepane-1-carbonyl)anilino]-1-oxopropan-2-yl]thiophene-2-carboxamide?
The canonical SMILES for 5-chloro-N-[2-methyl-1-[3-methyl-4-(5-oxo-1,4-diazepane-1-carbonyl)anilino]-1-oxopropan-2-yl]thiophene-2-carboxamide is Cc1cc(NC(=O)C(C)(C)NC(=O)c2ccc(Cl)s2)ccc1C(=O)N1CCNC(=O)CC1.
What is the InChIKey of 5-chloro-N-[2-methyl-1-[3-methyl-4-(5-oxo-1,4-diazepane-1-carbonyl)anilino]-1-oxopropan-2-yl]thiophene-2-carboxamide?
The InChIKey is KUKVUHISIRXREL-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H25ClN4O4S/c1-13-12-14(4-5-15(13)20(30)27-10-8-18(28)24-9-11-27)25-21(31)22(2,3)26-19(29)16-6-7-17(23)32-16/h4-7,12H,8-11H2,1-3H3,(H,24,28)(H,25,31)(H,26,29).
What are the key properties of 5-chloro-N-[2-methyl-1-[3-methyl-4-(5-oxo-1,4-diazepane-1-carbonyl)anilino]-1-oxopropan-2-yl]thiophene-2-carboxamide?
5-chloro-N-[2-methyl-1-[3-methyl-4-(5-oxo-1,4-diazepane-1-carbonyl)anilino]-1-oxopropan-2-yl]thiophene-2-carboxamide has a molecular weight of 476.99 g/mol, XLogP of 2.82, 5 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-chloro-N-[2-methyl-1-[3-methyl-4-(5-oxo-1,4-diazepane-1-carbonyl)anilino]-1-oxopropan-2-yl]thiophene-2-carboxamide is sourced from PubChem (CID 58774368), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).