(8aR,11aS)-1-(2,4-dimethyl-1,3-thiazole-5-carbonyl)-3,4,5,6,7,8a,9,10,11,11a-decahydro-2H-cyclopenta[b][1,5]diazecin-8-one

C17H25N3O2S — CID 110201553

IUPAC(8aR,11aS)-1-(2,4-dimethyl-1,3-thiazole-5-carbonyl)-3,4,5,6,7,8a,9,10,11,11a-decahydro-2H-cyclopenta[b][1,5]diazecin-8-one
SMILESCc1nc(C)c(C(=O)N2CCCCCNC(=O)[C@@H]3CCC[C@@H]32)s1
InChIInChI=1S/C17H25N3O2S/c1-11-15(23-12(2)19-11)17(22)20-10-5-3-4-9-18-16(21)13-7-6-8-14(13)20/h13-14H,3-10H2,1-2H3,(H,18,21)/t13-,14+/m1/s1
InChIKeyNBDILIVWMQQZFW-KGLIPLIRSA-N
MW335.47 g/mol
LogP2.67
Rot. Bonds1

About (8aR,11aS)-1-(2,4-dimethyl-1,3-thiazole-5-carbonyl)-3,4,5,6,7,8a,9,10,11,11a-decahydro-2H-cyclopenta[b][1,5]diazecin-8-one

(8aR,11aS)-1-(2,4-dimethyl-1,3-thiazole-5-carbonyl)-3,4,5,6,7,8a,9,10,11,11a-decahydro-2H-cyclopenta[b][1,5]diazecin-8-one (PubChem CID 110201553) has the molecular formula C17H25N3O2S and a molecular weight of 335.47 g/mol. Its IUPAC name is (8aR,11aS)-1-(2,4-dimethyl-1,3-thiazole-5-carbonyl)-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-(2,4-dimethyl-1,3-thiazole-5-carbonyl)-3,4,5,6,7,8a,9,10,11,11a-decahydro-2H-cyclopenta[b][1,5]diazecin-8-one
PubChem CID110201553
Molecular FormulaC17H25N3O2S
Molecular Weight335.47 g/mol
Exact Mass335.17
IUPAC Name(8aR,11aS)-1-(2,4-dimethyl-1,3-thiazole-5-carbonyl)-3,4,5,6,7,8a,9,10,11,11a-decahydro-2H-cyclopenta[b][1,5]diazecin-8-one
SMILESCc1nc(C)c(C(=O)N2CCCCCNC(=O)[C@@H]3CCC[C@@H]32)s1
InChIInChI=1S/C17H25N3O2S/c1-11-15(23-12(2)19-11)17(22)20-10-5-3-4-9-18-16(21)13-7-6-8-14(13)20/h13-14H,3-10H2,1-2H3,(H,18,21)/t13-,14+/m1/s1
InChIKeyNBDILIVWMQQZFW-KGLIPLIRSA-N
XLogP2.67
TPSA62.30 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500335.47
LogP ≤ 52.67
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze (8aR,11aS)-1-(2,4-dimethyl-1,3-thiazole-5-carbonyl)-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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Frequently Asked Questions

What is the IUPAC name of (8aR,11aS)-1-(2,4-dimethyl-1,3-thiazole-5-carbonyl)-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-(2,4-dimethyl-1,3-thiazole-5-carbonyl)-3,4,5,6,7,8a,9,10,11,11a-decahydro-2H-cyclopenta[b][1,5]diazecin-8-one (CID 110201553) is (8aR,11aS)-1-(2,4-dimethyl-1,3-thiazole-5-carbonyl)-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-(2,4-dimethyl-1,3-thiazole-5-carbonyl)-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-(2,4-dimethyl-1,3-thiazole-5-carbonyl)-3,4,5,6,7,8a,9,10,11,11a-decahydro-2H-cyclopenta[b][1,5]diazecin-8-one is Cc1nc(C)c(C(=O)N2CCCCCNC(=O)[C@@H]3CCC[C@@H]32)s1.
What is the InChIKey of (8aR,11aS)-1-(2,4-dimethyl-1,3-thiazole-5-carbonyl)-3,4,5,6,7,8a,9,10,11,11a-decahydro-2H-cyclopenta[b][1,5]diazecin-8-one?
The InChIKey is NBDILIVWMQQZFW-KGLIPLIRSA-N. The full InChI is InChI=1S/C17H25N3O2S/c1-11-15(23-12(2)19-11)17(22)20-10-5-3-4-9-18-16(21)13-7-6-8-14(13)20/h13-14H,3-10H2,1-2H3,(H,18,21)/t13-,14+/m1/s1.
What are the key properties of (8aR,11aS)-1-(2,4-dimethyl-1,3-thiazole-5-carbonyl)-3,4,5,6,7,8a,9,10,11,11a-decahydro-2H-cyclopenta[b][1,5]diazecin-8-one?
(8aR,11aS)-1-(2,4-dimethyl-1,3-thiazole-5-carbonyl)-3,4,5,6,7,8a,9,10,11,11a-decahydro-2H-cyclopenta[b][1,5]diazecin-8-one has a molecular weight of 335.47 g/mol, XLogP of 2.67, 1 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (8aR,11aS)-1-(2,4-dimethyl-1,3-thiazole-5-carbonyl)-3,4,5,6,7,8a,9,10,11,11a-decahydro-2H-cyclopenta[b][1,5]diazecin-8-one is sourced from PubChem (CID 110201553), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).