N-[3-(cyclopropanecarbonyl)-5,6-dihydro-4H-cyclopenta[b]thiophen-2-yl]-2-(4-methyl-5-oxo-1,2,4-triazol-1-yl)acetamide

C16H18N4O3S — CID 127991874

IUPACN-[3-(cyclopropanecarbonyl)-5,6-dihydro-4H-cyclopenta[b]thiophen-2-yl]-2-(4-methyl-5-oxo-1,2,4-triazol-1-yl)acetamide
SMILESCn1cnn(CC(=O)Nc2sc3c(c2C(=O)C2CC2)CCC3)c1=O
InChIInChI=1S/C16H18N4O3S/c1-19-8-17-20(16(19)23)7-12(21)18-15-13(14(22)9-5-6-9)10-3-2-4-11(10)24-15/h8-9H,2-7H2,1H3,(H,18,21)
InChIKeyLPHYOVDABLSNBB-UHFFFAOYSA-N
MW346.41 g/mol
LogP1.36
Rot. Bonds5

About N-[3-(cyclopropanecarbonyl)-5,6-dihydro-4H-cyclopenta[b]thiophen-2-yl]-2-(4-methyl-5-oxo-1,2,4-triazol-1-yl)acetamide

N-[3-(cyclopropanecarbonyl)-5,6-dihydro-4H-cyclopenta[b]thiophen-2-yl]-2-(4-methyl-5-oxo-1,2,4-triazol-1-yl)acetamide (PubChem CID 127991874) has the molecular formula C16H18N4O3S and a molecular weight of 346.41 g/mol. Its IUPAC name is N-[3-(cyclopropanecarbonyl)-5,6-dihydro-4H-cyclopenta[b]thiophen-2-yl]-2-(4-methyl-5-oxo-1,2,4-triazol-1-yl)acetamide.

Molecular Properties

Compound NameN-[3-(cyclopropanecarbonyl)-5,6-dihydro-4H-cyclopenta[b]thiophen-2-yl]-2-(4-methyl-5-oxo-1,2,4-triazol-1-yl)acetamide
PubChem CID127991874
Molecular FormulaC16H18N4O3S
Molecular Weight346.41 g/mol
Exact Mass346.11
IUPAC NameN-[3-(cyclopropanecarbonyl)-5,6-dihydro-4H-cyclopenta[b]thiophen-2-yl]-2-(4-methyl-5-oxo-1,2,4-triazol-1-yl)acetamide
SMILESCn1cnn(CC(=O)Nc2sc3c(c2C(=O)C2CC2)CCC3)c1=O
InChIInChI=1S/C16H18N4O3S/c1-19-8-17-20(16(19)23)7-12(21)18-15-13(14(22)9-5-6-9)10-3-2-4-11(10)24-15/h8-9H,2-7H2,1H3,(H,18,21)
InChIKeyLPHYOVDABLSNBB-UHFFFAOYSA-N
XLogP1.36
TPSA85.99 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500346.41
LogP ≤ 51.36
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Related Compounds

2-(4-methyl-5-oxo-1,2,4-triazol-1-yl)-N-[(2-methyl-4,5,6,7-tetrahydro-1,3-benzothiazol-4-yl)methyl]acetamide
CID 129001174
2-[[2-(4-methylpiperidin-1-yl)acetyl]amino]-5,6-dihydro-4H-cyclopenta[b]thiophene-3-carboxamide
CID 705147
2-[[2-[5-methyl-3-(trifluoromethyl)pyrazol-1-yl]acetyl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide
CID 1222102
2-[[2-(4-oxo-1,2,3-benzotriazin-3-yl)acetyl]amino]-5,6-dihydro-4H-cyclopenta[b]thiophene-3-carboxamide
CID 38934612
methyl 2-[[2-(3-methyl-2-oxobenzimidazol-1-yl)acetyl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate
CID 55500679
N-[3-(cyclopropanecarbonyl)-5,6-dihydro-4H-cyclopenta[b]thiophen-2-yl]-4-(trifluoromethyl)thiophene-3-carboxamide
CID 126838682
propan-2-yl 2-[[2-[3-cyclopropyl-5-(difluoromethyl)pyrazol-1-yl]acetyl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate
CID 19530171
2-(cyclopropanecarbonylamino)-N-methyl-5,6-dihydro-4H-cyclopenta[b]thiophene-3-carboxamide
CID 7475021
methyl 2-[[2-(12-oxo-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),9-trien-11-yl)acetyl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate
CID 38849309
propan-2-yl 2-[[2-[5-cyclopropyl-3-(trifluoromethyl)pyrazol-1-yl]acetyl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate
CID 19520867
methyl 2-[(2-pyrrolidin-1-ylacetyl)amino]-4,5,6,7,8,9-hexahydrocycloocta[b]thiophene-3-carboxylate
CID 22197541
2-[[2-(2,5-dioxopyrrolidin-1-yl)acetyl]amino]-N-methyl-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide
CID 7474786

Frequently Asked Questions

What is the IUPAC name of N-[3-(cyclopropanecarbonyl)-5,6-dihydro-4H-cyclopenta[b]thiophen-2-yl]-2-(4-methyl-5-oxo-1,2,4-triazol-1-yl)acetamide?
The IUPAC name of N-[3-(cyclopropanecarbonyl)-5,6-dihydro-4H-cyclopenta[b]thiophen-2-yl]-2-(4-methyl-5-oxo-1,2,4-triazol-1-yl)acetamide (CID 127991874) is N-[3-(cyclopropanecarbonyl)-5,6-dihydro-4H-cyclopenta[b]thiophen-2-yl]-2-(4-methyl-5-oxo-1,2,4-triazol-1-yl)acetamide.
What is the SMILES notation for N-[3-(cyclopropanecarbonyl)-5,6-dihydro-4H-cyclopenta[b]thiophen-2-yl]-2-(4-methyl-5-oxo-1,2,4-triazol-1-yl)acetamide?
The canonical SMILES for N-[3-(cyclopropanecarbonyl)-5,6-dihydro-4H-cyclopenta[b]thiophen-2-yl]-2-(4-methyl-5-oxo-1,2,4-triazol-1-yl)acetamide is Cn1cnn(CC(=O)Nc2sc3c(c2C(=O)C2CC2)CCC3)c1=O.
What is the InChIKey of N-[3-(cyclopropanecarbonyl)-5,6-dihydro-4H-cyclopenta[b]thiophen-2-yl]-2-(4-methyl-5-oxo-1,2,4-triazol-1-yl)acetamide?
The InChIKey is LPHYOVDABLSNBB-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H18N4O3S/c1-19-8-17-20(16(19)23)7-12(21)18-15-13(14(22)9-5-6-9)10-3-2-4-11(10)24-15/h8-9H,2-7H2,1H3,(H,18,21).
What are the key properties of N-[3-(cyclopropanecarbonyl)-5,6-dihydro-4H-cyclopenta[b]thiophen-2-yl]-2-(4-methyl-5-oxo-1,2,4-triazol-1-yl)acetamide?
N-[3-(cyclopropanecarbonyl)-5,6-dihydro-4H-cyclopenta[b]thiophen-2-yl]-2-(4-methyl-5-oxo-1,2,4-triazol-1-yl)acetamide has a molecular weight of 346.41 g/mol, XLogP of 1.36, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-(cyclopropanecarbonyl)-5,6-dihydro-4H-cyclopenta[b]thiophen-2-yl]-2-(4-methyl-5-oxo-1,2,4-triazol-1-yl)acetamide is sourced from PubChem (CID 127991874), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).