3-methyl-N-(5-methyl-1,3-thiazol-2-yl)-2-thia-3-azabicyclo[4.4.1]undeca-1(11),4,6(11),7,9-pentaene-4-carboxamide

C15H13N3OS2 — CID 91142792

IUPAC3-methyl-N-(5-methyl-1,3-thiazol-2-yl)-2-thia-3-azabicyclo[4.4.1]undeca-1(11),4,6(11),7,9-pentaene-4-carboxamide
SMILESCc1cnc(NC(=O)C2=CC3=C=C(C=CC=C3)SN2C)s1
InChIInChI=1S/C15H13N3OS2/c1-10-9-16-15(20-10)17-14(19)13-8-11-5-3-4-6-12(7-11)21-18(13)2/h3-6,8-9H,1-2H3,(H,16,17,19)
InChIKeyZVRRIFYQZGHGCW-UHFFFAOYSA-N
MW315.42 g/mol
LogP3.40
Rot. Bonds2

About 3-methyl-N-(5-methyl-1,3-thiazol-2-yl)-2-thia-3-azabicyclo[4.4.1]undeca-1(11),4,6(11),7,9-pentaene-4-carboxamide

3-methyl-N-(5-methyl-1,3-thiazol-2-yl)-2-thia-3-azabicyclo[4.4.1]undeca-1(11),4,6(11),7,9-pentaene-4-carboxamide (PubChem CID 91142792) has the molecular formula C15H13N3OS2 and a molecular weight of 315.42 g/mol. Its IUPAC name is 3-methyl-N-(5-methyl-1,3-thiazol-2-yl)-2-thia-3-azabicyclo[4.4.1]undeca-1(11),4,6(11),7,9-pentaene-4-carboxamide.

Molecular Properties

Compound Name3-methyl-N-(5-methyl-1,3-thiazol-2-yl)-2-thia-3-azabicyclo[4.4.1]undeca-1(11),4,6(11),7,9-pentaene-4-carboxamide
PubChem CID91142792
Molecular FormulaC15H13N3OS2
Molecular Weight315.42 g/mol
Exact Mass315.05
IUPAC Name3-methyl-N-(5-methyl-1,3-thiazol-2-yl)-2-thia-3-azabicyclo[4.4.1]undeca-1(11),4,6(11),7,9-pentaene-4-carboxamide
SMILESCc1cnc(NC(=O)C2=CC3=C=C(C=CC=C3)SN2C)s1
InChIInChI=1S/C15H13N3OS2/c1-10-9-16-15(20-10)17-14(19)13-8-11-5-3-4-6-12(7-11)21-18(13)2/h3-6,8-9H,1-2H3,(H,16,17,19)
InChIKeyZVRRIFYQZGHGCW-UHFFFAOYSA-N
XLogP3.40
TPSA45.23 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500315.42
LogP ≤ 53.40
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'sulphur_nitrogen_single_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 3-methyl-N-(5-methyl-1,3-thiazol-2-yl)-2-thia-3-azabicyclo[4.4.1]undeca-1(11),4,6(11),7,9-pentaene-4-carboxamide?
The IUPAC name of 3-methyl-N-(5-methyl-1,3-thiazol-2-yl)-2-thia-3-azabicyclo[4.4.1]undeca-1(11),4,6(11),7,9-pentaene-4-carboxamide (CID 91142792) is 3-methyl-N-(5-methyl-1,3-thiazol-2-yl)-2-thia-3-azabicyclo[4.4.1]undeca-1(11),4,6(11),7,9-pentaene-4-carboxamide.
What is the SMILES notation for 3-methyl-N-(5-methyl-1,3-thiazol-2-yl)-2-thia-3-azabicyclo[4.4.1]undeca-1(11),4,6(11),7,9-pentaene-4-carboxamide?
The canonical SMILES for 3-methyl-N-(5-methyl-1,3-thiazol-2-yl)-2-thia-3-azabicyclo[4.4.1]undeca-1(11),4,6(11),7,9-pentaene-4-carboxamide is Cc1cnc(NC(=O)C2=CC3=C=C(C=CC=C3)SN2C)s1.
What is the InChIKey of 3-methyl-N-(5-methyl-1,3-thiazol-2-yl)-2-thia-3-azabicyclo[4.4.1]undeca-1(11),4,6(11),7,9-pentaene-4-carboxamide?
The InChIKey is ZVRRIFYQZGHGCW-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H13N3OS2/c1-10-9-16-15(20-10)17-14(19)13-8-11-5-3-4-6-12(7-11)21-18(13)2/h3-6,8-9H,1-2H3,(H,16,17,19).
What are the key properties of 3-methyl-N-(5-methyl-1,3-thiazol-2-yl)-2-thia-3-azabicyclo[4.4.1]undeca-1(11),4,6(11),7,9-pentaene-4-carboxamide?
3-methyl-N-(5-methyl-1,3-thiazol-2-yl)-2-thia-3-azabicyclo[4.4.1]undeca-1(11),4,6(11),7,9-pentaene-4-carboxamide has a molecular weight of 315.42 g/mol, XLogP of 3.40, 2 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-methyl-N-(5-methyl-1,3-thiazol-2-yl)-2-thia-3-azabicyclo[4.4.1]undeca-1(11),4,6(11),7,9-pentaene-4-carboxamide is sourced from PubChem (CID 91142792), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).