N-[2-oxo-2-[(1,3,5-trimethylpyrazol-4-yl)amino]ethyl]-4,5,6,7,8,9-hexahydrocycloocta[b]thiophene-2-carboxamide

C19H26N4O2S — CID 9152421

IUPACN-[2-oxo-2-[(1,3,5-trimethylpyrazol-4-yl)amino]ethyl]-4,5,6,7,8,9-hexahydrocycloocta[b]thiophene-2-carboxamide
SMILESCc1nn(C)c(C)c1NC(=O)CNC(=O)c1cc2c(s1)CCCCCC2
InChIInChI=1S/C19H26N4O2S/c1-12-18(13(2)23(3)22-12)21-17(24)11-20-19(25)16-10-14-8-6-4-5-7-9-15(14)26-16/h10H,4-9,11H2,1-3H3,(H,20,25)(H,21,24)
InChIKeyYVJDNUNBKPPIIG-UHFFFAOYSA-N
MW374.51 g/mol
LogP3.13
Rot. Bonds4

About N-[2-oxo-2-[(1,3,5-trimethylpyrazol-4-yl)amino]ethyl]-4,5,6,7,8,9-hexahydrocycloocta[b]thiophene-2-carboxamide

N-[2-oxo-2-[(1,3,5-trimethylpyrazol-4-yl)amino]ethyl]-4,5,6,7,8,9-hexahydrocycloocta[b]thiophene-2-carboxamide (PubChem CID 9152421) has the molecular formula C19H26N4O2S and a molecular weight of 374.51 g/mol. Its IUPAC name is N-[2-oxo-2-[(1,3,5-trimethylpyrazol-4-yl)amino]ethyl]-4,5,6,7,8,9-hexahydrocycloocta[b]thiophene-2-carboxamide.

Molecular Properties

Compound NameN-[2-oxo-2-[(1,3,5-trimethylpyrazol-4-yl)amino]ethyl]-4,5,6,7,8,9-hexahydrocycloocta[b]thiophene-2-carboxamide
PubChem CID9152421
Molecular FormulaC19H26N4O2S
Molecular Weight374.51 g/mol
Exact Mass374.18
IUPAC NameN-[2-oxo-2-[(1,3,5-trimethylpyrazol-4-yl)amino]ethyl]-4,5,6,7,8,9-hexahydrocycloocta[b]thiophene-2-carboxamide
SMILESCc1nn(C)c(C)c1NC(=O)CNC(=O)c1cc2c(s1)CCCCCC2
InChIInChI=1S/C19H26N4O2S/c1-12-18(13(2)23(3)22-12)21-17(24)11-20-19(25)16-10-14-8-6-4-5-7-9-15(14)26-16/h10H,4-9,11H2,1-3H3,(H,20,25)(H,21,24)
InChIKeyYVJDNUNBKPPIIG-UHFFFAOYSA-N
XLogP3.13
TPSA76.02 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500374.51
LogP ≤ 53.13
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Analyze N-[2-oxo-2-[(1,3,5-trimethylpyrazol-4-yl)amino]ethyl]-4,5,6,7,8,9-hexahydrocycloocta[b]thiophene-2-carboxamide with MolForge

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Related Compounds

(5S)-5-methyl-N-[2-oxo-2-[(1,3,5-trimethylpyrazol-4-yl)amino]ethyl]-4,5,6,7-tetrahydro-1-benzothiophene-2-carboxamide
CID 9152530
N-(2-oxopropyl)-5,6-dihydro-4H-cyclopenta[b]thiophene-2-carboxamide
CID 64997058
N-(3,5-dimethyl-1-phenylpyrazol-4-yl)-5,6-dihydro-4H-cyclopenta[b]thiophene-2-carboxamide
CID 51111232
N-(2-bromoprop-2-enyl)-5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophene-2-carboxamide
CID 47439040
N'-[3-(3,5-dimethylpyrazol-1-yl)propanoyl]-5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophene-2-carbohydrazide
CID 24607686
N-[2-[(2-hydroxycyclopentyl)methylamino]-2-oxoethyl]-4,5,6,7-tetrahydro-1-benzothiophene-2-carboxamide
CID 111471296
N-[3-(methylamino)-3-oxopropyl]-5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophene-2-carboxamide
CID 47356144
N-(2-hydroxyethyl)-4,5,6,7,8,9-hexahydrocycloocta[b]thiophene-2-carboxamide
CID 43389911
N-ethyl-5,6-dihydro-4H-cyclopenta[b]thiophene-2-carboxamide
CID 39903793
N-[(2S)-2-hydroxypropyl]-5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophene-2-carboxamide
CID 83030886
N-(4-methyl-1,3-thiazol-2-yl)-4,5,6,7-tetrahydro-1-benzothiophene-2-carboxamide
CID 2679162
2-(5-chloro-1,3-dimethylpyrazol-4-yl)-1-(4,5,6,7-tetrahydro-1-benzothiophen-2-yl)ethanone
CID 115799492

Frequently Asked Questions

What is the IUPAC name of N-[2-oxo-2-[(1,3,5-trimethylpyrazol-4-yl)amino]ethyl]-4,5,6,7,8,9-hexahydrocycloocta[b]thiophene-2-carboxamide?
The IUPAC name of N-[2-oxo-2-[(1,3,5-trimethylpyrazol-4-yl)amino]ethyl]-4,5,6,7,8,9-hexahydrocycloocta[b]thiophene-2-carboxamide (CID 9152421) is N-[2-oxo-2-[(1,3,5-trimethylpyrazol-4-yl)amino]ethyl]-4,5,6,7,8,9-hexahydrocycloocta[b]thiophene-2-carboxamide.
What is the SMILES notation for N-[2-oxo-2-[(1,3,5-trimethylpyrazol-4-yl)amino]ethyl]-4,5,6,7,8,9-hexahydrocycloocta[b]thiophene-2-carboxamide?
The canonical SMILES for N-[2-oxo-2-[(1,3,5-trimethylpyrazol-4-yl)amino]ethyl]-4,5,6,7,8,9-hexahydrocycloocta[b]thiophene-2-carboxamide is Cc1nn(C)c(C)c1NC(=O)CNC(=O)c1cc2c(s1)CCCCCC2.
What is the InChIKey of N-[2-oxo-2-[(1,3,5-trimethylpyrazol-4-yl)amino]ethyl]-4,5,6,7,8,9-hexahydrocycloocta[b]thiophene-2-carboxamide?
The InChIKey is YVJDNUNBKPPIIG-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H26N4O2S/c1-12-18(13(2)23(3)22-12)21-17(24)11-20-19(25)16-10-14-8-6-4-5-7-9-15(14)26-16/h10H,4-9,11H2,1-3H3,(H,20,25)(H,21,24).
What are the key properties of N-[2-oxo-2-[(1,3,5-trimethylpyrazol-4-yl)amino]ethyl]-4,5,6,7,8,9-hexahydrocycloocta[b]thiophene-2-carboxamide?
N-[2-oxo-2-[(1,3,5-trimethylpyrazol-4-yl)amino]ethyl]-4,5,6,7,8,9-hexahydrocycloocta[b]thiophene-2-carboxamide has a molecular weight of 374.51 g/mol, XLogP of 3.13, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-oxo-2-[(1,3,5-trimethylpyrazol-4-yl)amino]ethyl]-4,5,6,7,8,9-hexahydrocycloocta[b]thiophene-2-carboxamide is sourced from PubChem (CID 9152421), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).