(8aR,11aS)-1-[(5-thiophen-2-yl-1H-pyrazol-4-yl)methyl]-3,4,5,6,7,8a,9,10,11,11a-decahydro-2H-cyclopenta[b][1,5]diazecin-8-one

C19H26N4OS — CID 110201595

IUPAC(8aR,11aS)-1-[(5-thiophen-2-yl-1H-pyrazol-4-yl)methyl]-3,4,5,6,7,8a,9,10,11,11a-decahydro-2H-cyclopenta[b][1,5]diazecin-8-one
SMILESO=C1NCCCCCN(Cc2cn[nH]c2-c2cccs2)[C@H]2CCC[C@@H]12
InChIInChI=1S/C19H26N4OS/c24-19-15-6-4-7-16(15)23(10-3-1-2-9-20-19)13-14-12-21-22-18(14)17-8-5-11-25-17/h5,8,11-12,15-16H,1-4,6-7,9-10,13H2,(H,20,24)(H,21,22)/t15-,16+/m1/s1
InChIKeyBWGPOGOFHMWTDM-CVEARBPZSA-N
MW358.51 g/mol
LogP3.41
Rot. Bonds3

About (8aR,11aS)-1-[(5-thiophen-2-yl-1H-pyrazol-4-yl)methyl]-3,4,5,6,7,8a,9,10,11,11a-decahydro-2H-cyclopenta[b][1,5]diazecin-8-one

(8aR,11aS)-1-[(5-thiophen-2-yl-1H-pyrazol-4-yl)methyl]-3,4,5,6,7,8a,9,10,11,11a-decahydro-2H-cyclopenta[b][1,5]diazecin-8-one (PubChem CID 110201595) has the molecular formula C19H26N4OS and a molecular weight of 358.51 g/mol. Its IUPAC name is (8aR,11aS)-1-[(5-thiophen-2-yl-1H-pyrazol-4-yl)methyl]-3,4,5,6,7,8a,9,10,11,11a-decahydro-2H-cyclopenta[b][1,5]diazecin-8-one.

Molecular Properties

Compound Name(8aR,11aS)-1-[(5-thiophen-2-yl-1H-pyrazol-4-yl)methyl]-3,4,5,6,7,8a,9,10,11,11a-decahydro-2H-cyclopenta[b][1,5]diazecin-8-one
PubChem CID110201595
Molecular FormulaC19H26N4OS
Molecular Weight358.51 g/mol
Exact Mass358.18
IUPAC Name(8aR,11aS)-1-[(5-thiophen-2-yl-1H-pyrazol-4-yl)methyl]-3,4,5,6,7,8a,9,10,11,11a-decahydro-2H-cyclopenta[b][1,5]diazecin-8-one
SMILESO=C1NCCCCCN(Cc2cn[nH]c2-c2cccs2)[C@H]2CCC[C@@H]12
InChIInChI=1S/C19H26N4OS/c24-19-15-6-4-7-16(15)23(10-3-1-2-9-20-19)13-14-12-21-22-18(14)17-8-5-11-25-17/h5,8,11-12,15-16H,1-4,6-7,9-10,13H2,(H,20,24)(H,21,22)/t15-,16+/m1/s1
InChIKeyBWGPOGOFHMWTDM-CVEARBPZSA-N
XLogP3.41
TPSA61.02 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500358.51
LogP ≤ 53.41
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Analyze (8aR,11aS)-1-[(5-thiophen-2-yl-1H-pyrazol-4-yl)methyl]-3,4,5,6,7,8a,9,10,11,11a-decahydro-2H-cyclopenta[b][1,5]diazecin-8-one with MolForge

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Launch Full Analysis

Related Compounds

N-[(2R)-2-(dimethylamino)-2-thiophen-2-ylethyl]-5-phenyl-1H-pyrazole-4-carboxamide
CID 95265878
N-[(5-methyl-1H-pyrazol-4-yl)methyl]-4-thiophen-2-ylbutanamide
CID 60767575
N-methyl-5-[1-[(3-methylthiophen-2-yl)methyl]pyrrolidin-3-yl]-1H-pyrazole-4-carboxamide
CID 118740152
4-Phenyl-5-{[3-(thiophen-2-YL)-1H-pyrazol-4-YL]methyl}-1,5-diazecan-2-one
CID 110200155
(E)-N-(1,2-diphenylethyl)-3-(5-thiophen-2-yl-1H-pyrazol-4-yl)prop-2-enamide
CID 19973545
N-{[5-(4-methylphenyl)-1H-pyrazol-4-yl]methyl}-2-(2-thienyl)acetamide
CID 53148484
8-(benzenesulfonyl)-1-[(5-thiophen-2-yl-1H-pyrazol-4-yl)methyl]-1,4,8-triazacycloundecan-5-one
CID 110200912
(8aR,11aS)-1-[(5-phenyl-1H-pyrazol-4-yl)methyl]-3,4,5,6,7,8a,9,10,11,11a-decahydro-2H-cyclopenta[b][1,5]diazecin-8-one
CID 110201596
8-methylsulfonyl-7-phenyl-1-[(5-thiophen-2-yl-1H-pyrazol-4-yl)methyl]-1,4,8-triazacycloundecan-5-one
CID 110201796
1-[(3S)-3-(4-benzyl-1H-pyrazol-5-yl)piperidin-1-yl]-3-thiophen-2-ylpropan-1-one
CID 26402717
5-phenyl-N-(thiophen-2-ylmethyl)-1H-pyrazole-4-carboxamide
CID 36172587
2-methyl-1-[4-[(5-thiophen-2-yl-1H-pyrazol-4-yl)methylamino]piperidin-1-yl]propan-1-one
CID 37810715

Frequently Asked Questions

What is the IUPAC name of (8aR,11aS)-1-[(5-thiophen-2-yl-1H-pyrazol-4-yl)methyl]-3,4,5,6,7,8a,9,10,11,11a-decahydro-2H-cyclopenta[b][1,5]diazecin-8-one?
The IUPAC name of (8aR,11aS)-1-[(5-thiophen-2-yl-1H-pyrazol-4-yl)methyl]-3,4,5,6,7,8a,9,10,11,11a-decahydro-2H-cyclopenta[b][1,5]diazecin-8-one (CID 110201595) is (8aR,11aS)-1-[(5-thiophen-2-yl-1H-pyrazol-4-yl)methyl]-3,4,5,6,7,8a,9,10,11,11a-decahydro-2H-cyclopenta[b][1,5]diazecin-8-one.
What is the SMILES notation for (8aR,11aS)-1-[(5-thiophen-2-yl-1H-pyrazol-4-yl)methyl]-3,4,5,6,7,8a,9,10,11,11a-decahydro-2H-cyclopenta[b][1,5]diazecin-8-one?
The canonical SMILES for (8aR,11aS)-1-[(5-thiophen-2-yl-1H-pyrazol-4-yl)methyl]-3,4,5,6,7,8a,9,10,11,11a-decahydro-2H-cyclopenta[b][1,5]diazecin-8-one is O=C1NCCCCCN(Cc2cn[nH]c2-c2cccs2)[C@H]2CCC[C@@H]12.
What is the InChIKey of (8aR,11aS)-1-[(5-thiophen-2-yl-1H-pyrazol-4-yl)methyl]-3,4,5,6,7,8a,9,10,11,11a-decahydro-2H-cyclopenta[b][1,5]diazecin-8-one?
The InChIKey is BWGPOGOFHMWTDM-CVEARBPZSA-N. The full InChI is InChI=1S/C19H26N4OS/c24-19-15-6-4-7-16(15)23(10-3-1-2-9-20-19)13-14-12-21-22-18(14)17-8-5-11-25-17/h5,8,11-12,15-16H,1-4,6-7,9-10,13H2,(H,20,24)(H,21,22)/t15-,16+/m1/s1.
What are the key properties of (8aR,11aS)-1-[(5-thiophen-2-yl-1H-pyrazol-4-yl)methyl]-3,4,5,6,7,8a,9,10,11,11a-decahydro-2H-cyclopenta[b][1,5]diazecin-8-one?
(8aR,11aS)-1-[(5-thiophen-2-yl-1H-pyrazol-4-yl)methyl]-3,4,5,6,7,8a,9,10,11,11a-decahydro-2H-cyclopenta[b][1,5]diazecin-8-one has a molecular weight of 358.51 g/mol, XLogP of 3.41, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (8aR,11aS)-1-[(5-thiophen-2-yl-1H-pyrazol-4-yl)methyl]-3,4,5,6,7,8a,9,10,11,11a-decahydro-2H-cyclopenta[b][1,5]diazecin-8-one is sourced from PubChem (CID 110201595), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).