(1S,11R)-2-(2,4-dimethyl-1,3-thiazole-5-carbonyl)-2,9-diazabicyclo[9.4.0]pentadecan-10-one

C19H29N3O2S — CID 110201217

IUPAC(1S,11R)-2-(2,4-dimethyl-1,3-thiazole-5-carbonyl)-2,9-diazabicyclo[9.4.0]pentadecan-10-one
SMILESCc1nc(C)c(C(=O)N2CCCCCCNC(=O)[C@@H]3CCCC[C@@H]32)s1
InChIInChI=1S/C19H29N3O2S/c1-13-17(25-14(2)21-13)19(24)22-12-8-4-3-7-11-20-18(23)15-9-5-6-10-16(15)22/h15-16H,3-12H2,1-2H3,(H,20,23)/t15-,16+/m1/s1
InChIKeyYWIRALXNIYDVFK-CVEARBPZSA-N
MW363.53 g/mol
LogP3.45
Rot. Bonds1

About (1S,11R)-2-(2,4-dimethyl-1,3-thiazole-5-carbonyl)-2,9-diazabicyclo[9.4.0]pentadecan-10-one

(1S,11R)-2-(2,4-dimethyl-1,3-thiazole-5-carbonyl)-2,9-diazabicyclo[9.4.0]pentadecan-10-one (PubChem CID 110201217) has the molecular formula C19H29N3O2S and a molecular weight of 363.53 g/mol. Its IUPAC name is (1S,11R)-2-(2,4-dimethyl-1,3-thiazole-5-carbonyl)-2,9-diazabicyclo[9.4.0]pentadecan-10-one.

Molecular Properties

Compound Name(1S,11R)-2-(2,4-dimethyl-1,3-thiazole-5-carbonyl)-2,9-diazabicyclo[9.4.0]pentadecan-10-one
PubChem CID110201217
Molecular FormulaC19H29N3O2S
Molecular Weight363.53 g/mol
Exact Mass363.20
IUPAC Name(1S,11R)-2-(2,4-dimethyl-1,3-thiazole-5-carbonyl)-2,9-diazabicyclo[9.4.0]pentadecan-10-one
SMILESCc1nc(C)c(C(=O)N2CCCCCCNC(=O)[C@@H]3CCCC[C@@H]32)s1
InChIInChI=1S/C19H29N3O2S/c1-13-17(25-14(2)21-13)19(24)22-12-8-4-3-7-11-20-18(23)15-9-5-6-10-16(15)22/h15-16H,3-12H2,1-2H3,(H,20,23)/t15-,16+/m1/s1
InChIKeyYWIRALXNIYDVFK-CVEARBPZSA-N
XLogP3.45
TPSA62.30 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500363.53
LogP ≤ 53.45
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of (1S,11R)-2-(2,4-dimethyl-1,3-thiazole-5-carbonyl)-2,9-diazabicyclo[9.4.0]pentadecan-10-one?
The IUPAC name of (1S,11R)-2-(2,4-dimethyl-1,3-thiazole-5-carbonyl)-2,9-diazabicyclo[9.4.0]pentadecan-10-one (CID 110201217) is (1S,11R)-2-(2,4-dimethyl-1,3-thiazole-5-carbonyl)-2,9-diazabicyclo[9.4.0]pentadecan-10-one.
What is the SMILES notation for (1S,11R)-2-(2,4-dimethyl-1,3-thiazole-5-carbonyl)-2,9-diazabicyclo[9.4.0]pentadecan-10-one?
The canonical SMILES for (1S,11R)-2-(2,4-dimethyl-1,3-thiazole-5-carbonyl)-2,9-diazabicyclo[9.4.0]pentadecan-10-one is Cc1nc(C)c(C(=O)N2CCCCCCNC(=O)[C@@H]3CCCC[C@@H]32)s1.
What is the InChIKey of (1S,11R)-2-(2,4-dimethyl-1,3-thiazole-5-carbonyl)-2,9-diazabicyclo[9.4.0]pentadecan-10-one?
The InChIKey is YWIRALXNIYDVFK-CVEARBPZSA-N. The full InChI is InChI=1S/C19H29N3O2S/c1-13-17(25-14(2)21-13)19(24)22-12-8-4-3-7-11-20-18(23)15-9-5-6-10-16(15)22/h15-16H,3-12H2,1-2H3,(H,20,23)/t15-,16+/m1/s1.
What are the key properties of (1S,11R)-2-(2,4-dimethyl-1,3-thiazole-5-carbonyl)-2,9-diazabicyclo[9.4.0]pentadecan-10-one?
(1S,11R)-2-(2,4-dimethyl-1,3-thiazole-5-carbonyl)-2,9-diazabicyclo[9.4.0]pentadecan-10-one has a molecular weight of 363.53 g/mol, XLogP of 3.45, 1 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,11R)-2-(2,4-dimethyl-1,3-thiazole-5-carbonyl)-2,9-diazabicyclo[9.4.0]pentadecan-10-one is sourced from PubChem (CID 110201217), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).