N-[(3S,7S,10R,12S)-4-(cyclopentanecarbonyl)-2,9-dioxo-1,4,8-triazatricyclo[8.3.0.03,7]tridecan-12-yl]thiophene-2-carboxamide

C21H26N4O4S — CID 11865922

IUPACN-[(3S,7S,10R,12S)-4-(cyclopentanecarbonyl)-2,9-dioxo-1,4,8-triazatricyclo[8.3.0.03,7]tridecan-12-yl]thiophene-2-carboxamide
SMILESO=C(N[C@H]1C[C@@H]2C(=O)N[C@H]3CCN(C(=O)C4CCCC4)[C@@H]3C(=O)N2C1)c1cccs1
InChIInChI=1S/C21H26N4O4S/c26-18-15-10-13(22-19(27)16-6-3-9-30-16)11-25(15)21(29)17-14(23-18)7-8-24(17)20(28)12-4-1-2-5-12/h3,6,9,12-15,17H,1-2,4-5,7-8,10-11H2,(H,22,27)(H,23,26)/t13-,14-,15+,17-/m0/s1
InChIKeyGDPKJBJIWIVWDU-MPTYRVRUSA-N
MW430.53 g/mol
LogP0.74
Rot. Bonds3

About N-[(3S,7S,10R,12S)-4-(cyclopentanecarbonyl)-2,9-dioxo-1,4,8-triazatricyclo[8.3.0.03,7]tridecan-12-yl]thiophene-2-carboxamide

N-[(3S,7S,10R,12S)-4-(cyclopentanecarbonyl)-2,9-dioxo-1,4,8-triazatricyclo[8.3.0.03,7]tridecan-12-yl]thiophene-2-carboxamide (PubChem CID 11865922) has the molecular formula C21H26N4O4S and a molecular weight of 430.53 g/mol. Its IUPAC name is N-[(3S,7S,10R,12S)-4-(cyclopentanecarbonyl)-2,9-dioxo-1,4,8-triazatricyclo[8.3.0.03,7]tridecan-12-yl]thiophene-2-carboxamide.

Molecular Properties

Compound NameN-[(3S,7S,10R,12S)-4-(cyclopentanecarbonyl)-2,9-dioxo-1,4,8-triazatricyclo[8.3.0.03,7]tridecan-12-yl]thiophene-2-carboxamide
PubChem CID11865922
Molecular FormulaC21H26N4O4S
Molecular Weight430.53 g/mol
Exact Mass430.17
IUPAC NameN-[(3S,7S,10R,12S)-4-(cyclopentanecarbonyl)-2,9-dioxo-1,4,8-triazatricyclo[8.3.0.03,7]tridecan-12-yl]thiophene-2-carboxamide
SMILESO=C(N[C@H]1C[C@@H]2C(=O)N[C@H]3CCN(C(=O)C4CCCC4)[C@@H]3C(=O)N2C1)c1cccs1
InChIInChI=1S/C21H26N4O4S/c26-18-15-10-13(22-19(27)16-6-3-9-30-16)11-25(15)21(29)17-14(23-18)7-8-24(17)20(28)12-4-1-2-5-12/h3,6,9,12-15,17H,1-2,4-5,7-8,10-11H2,(H,22,27)(H,23,26)/t13-,14-,15+,17-/m0/s1
InChIKeyGDPKJBJIWIVWDU-MPTYRVRUSA-N
XLogP0.74
TPSA98.82 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500430.53
LogP ≤ 50.74
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Analyze N-[(3S,7S,10R,12S)-4-(cyclopentanecarbonyl)-2,9-dioxo-1,4,8-triazatricyclo[8.3.0.03,7]tridecan-12-yl]thiophene-2-carboxamide with MolForge

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Related Compounds

N-[4-(cyclopentanecarbonyl)-2,9-dioxo-1,4,8-triazatricyclo[8.3.0.03,7]tridecan-12-yl]-2-hydroxy-2-phenylacetamide
CID 3743516
3-chloro-N-[(3S,7S,10R,12S)-4-(cyclohexanecarbonyl)-2,9-dioxo-1,4,8-triazatricyclo[8.3.0.03,7]tridecan-12-yl]-4-fluorobenzamide
CID 11865944
N-[(3S,7S,10R,12S)-2,9-dioxo-4-(thiophene-2-carbonyl)-1,4,8-triazatricyclo[8.3.0.03,7]tridecan-12-yl]-2-(2-methoxyphenyl)acetamide
CID 11865954
N-[(3S,7S,10R,12S)-4-acetyl-2,9-dioxo-1,4,8-triazatricyclo[8.3.0.03,7]tridecan-12-yl]-2-thiophen-2-ylacetamide
CID 11865976
N-[(3S,7S,8aS)-3-(2-methylpropyl)-1,4-dioxo-2,3,6,7,8,8a-hexahydropyrrolo[1,2-a]pyrazin-7-yl]thiophene-2-carboxamide
CID 126460947
N-[4-(1-methylpyrrole-2-carbonyl)-2,9-dioxo-1,4,8-triazatricyclo[8.3.0.03,7]tridecan-12-yl]cyclopentanecarboxamide
CID 3710053
N-[(3S,7S,10R,12S)-4-(2-methylsulfanylacetyl)-2,9-dioxo-1,4,8-triazatricyclo[8.3.0.03,7]tridecan-12-yl]benzamide
CID 11865880
N-[4-(2-methylsulfanylacetyl)-2,9-dioxo-1,4,8-triazatricyclo[8.3.0.03,7]tridecan-12-yl]benzamide
CID 3532943
N-[(3S,7S,10R,12S)-4-(2,5-dimethylbenzoyl)-2,9-dioxo-1,4,8-triazatricyclo[8.3.0.03,7]tridecan-12-yl]-2-thiophen-2-ylacetamide
CID 11865979
N-[(3S,7S,8aS)-1,4-dioxo-3-(phenylmethoxymethyl)-2,3,6,7,8,8a-hexahydropyrrolo[1,2-a]pyrazin-7-yl]thiophene-2-carboxamide
CID 56857465
N-[4-(2-methoxyacetyl)-2,9-dioxo-1,4,8-triazatricyclo[8.3.0.03,7]tridecan-12-yl]benzamide
CID 3733495
N-[1-(cyclopentanecarbonyl)pyrrolidin-3-yl]thiophene-2-carboxamide
CID 53016414

Frequently Asked Questions

What is the IUPAC name of N-[(3S,7S,10R,12S)-4-(cyclopentanecarbonyl)-2,9-dioxo-1,4,8-triazatricyclo[8.3.0.03,7]tridecan-12-yl]thiophene-2-carboxamide?
The IUPAC name of N-[(3S,7S,10R,12S)-4-(cyclopentanecarbonyl)-2,9-dioxo-1,4,8-triazatricyclo[8.3.0.03,7]tridecan-12-yl]thiophene-2-carboxamide (CID 11865922) is N-[(3S,7S,10R,12S)-4-(cyclopentanecarbonyl)-2,9-dioxo-1,4,8-triazatricyclo[8.3.0.03,7]tridecan-12-yl]thiophene-2-carboxamide.
What is the SMILES notation for N-[(3S,7S,10R,12S)-4-(cyclopentanecarbonyl)-2,9-dioxo-1,4,8-triazatricyclo[8.3.0.03,7]tridecan-12-yl]thiophene-2-carboxamide?
The canonical SMILES for N-[(3S,7S,10R,12S)-4-(cyclopentanecarbonyl)-2,9-dioxo-1,4,8-triazatricyclo[8.3.0.03,7]tridecan-12-yl]thiophene-2-carboxamide is O=C(N[C@H]1C[C@@H]2C(=O)N[C@H]3CCN(C(=O)C4CCCC4)[C@@H]3C(=O)N2C1)c1cccs1.
What is the InChIKey of N-[(3S,7S,10R,12S)-4-(cyclopentanecarbonyl)-2,9-dioxo-1,4,8-triazatricyclo[8.3.0.03,7]tridecan-12-yl]thiophene-2-carboxamide?
The InChIKey is GDPKJBJIWIVWDU-MPTYRVRUSA-N. The full InChI is InChI=1S/C21H26N4O4S/c26-18-15-10-13(22-19(27)16-6-3-9-30-16)11-25(15)21(29)17-14(23-18)7-8-24(17)20(28)12-4-1-2-5-12/h3,6,9,12-15,17H,1-2,4-5,7-8,10-11H2,(H,22,27)(H,23,26)/t13-,14-,15+,17-/m0/s1.
What are the key properties of N-[(3S,7S,10R,12S)-4-(cyclopentanecarbonyl)-2,9-dioxo-1,4,8-triazatricyclo[8.3.0.03,7]tridecan-12-yl]thiophene-2-carboxamide?
N-[(3S,7S,10R,12S)-4-(cyclopentanecarbonyl)-2,9-dioxo-1,4,8-triazatricyclo[8.3.0.03,7]tridecan-12-yl]thiophene-2-carboxamide has a molecular weight of 430.53 g/mol, XLogP of 0.74, 3 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(3S,7S,10R,12S)-4-(cyclopentanecarbonyl)-2,9-dioxo-1,4,8-triazatricyclo[8.3.0.03,7]tridecan-12-yl]thiophene-2-carboxamide is sourced from PubChem (CID 11865922), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).