15-ethyl-N-[4-[3-[(4-methoxy-2-methylcyclohexyl)carbamoyl]phenyl]-1,3-thiazol-2-yl]tetracyclo[6.6.2.02,7.09,14]hexadeca-2,4,6,9,11,13-hexaene-15-carboxamide

C37H39N3O3S — CID 142854002

About 15-ethyl-N-[4-[3-[(4-methoxy-2-methylcyclohexyl)carbamoyl]phenyl]-1,3-thiazol-2-yl]tetracyclo[6.6.2.02,7.09,14]hexadeca-2,4,6,9,11,13-hexaene-15-carboxamide

15-ethyl-N-[4-[3-[(4-methoxy-2-methylcyclohexyl)carbamoyl]phenyl]-1,3-thiazol-2-yl]tetracyclo[6.6.2.02,7.09,14]hexadeca-2,4,6,9,11,13-hexaene-15-carboxamide (PubChem CID 142854002) has the molecular formula C37H39N3O3S and a molecular weight of 605.80 g/mol. Its IUPAC name is 15-ethyl-N-[4-[3-[(4-methoxy-2-methylcyclohexyl)carbamoyl]phenyl]-1,3-thiazol-2-yl]tetracyclo[6.6.2.02,7.09,14]hexadeca-2,4,6,9,11,13-hexaene-15-carboxamide.

Molecular Properties

• Compound Name: 15-ethyl-N-[4-[3-[(4-methoxy-2-methylcyclohexyl)carbamoyl]phenyl]-1,3-thiazol-2-yl]tetracyclo[6.6.2.02,7.09,14]hexadeca-2,4,6,9,11,13-hexaene-15-carboxamide
• PubChem CID: 142854002
• Molecular Formula: C37H39N3O3S
• Molecular Weight: 605.80 g/mol
• Exact Mass: 605.27
• IUPAC Name: 15-ethyl-N-[4-[3-[(4-methoxy-2-methylcyclohexyl)carbamoyl]phenyl]-1,3-thiazol-2-yl]tetracyclo[6.6.2.02,7.09,14]hexadeca-2,4,6,9,11,13-hexaene-15-carboxamide
• SMILES: CCC1(C(=O)Nc2nc(-c3cccc(C(=O)NC4CCC(OC)CC4C)c3)cs2)CC2c3ccccc3C1c1ccccc12
• InChI: InChI=1S/C37H39N3O3S/c1-4-37(20-30-26-12-5-7-14-28(26)33(37)29-15-8-6-13-27(29)30)35(42)40-36-39-32(21-44-36)23-10-9-11-24(19-23)34(41)38-31-17-16-25(43-3)18-22(31)2/h5-15,19,21-22,25,30-31,33H,4,16-18,20H2,1-3H3,(H,38,41)(H,39,40,42)
• InChIKey: RISOSEZUWAKDCI-UHFFFAOYSA-N
• XLogP: 7.76
• TPSA: 80.32 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 5
• Rotatable Bonds: 7
• Heavy Atoms: 44
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	605.80
LogP ≤ 5	7.76
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of 15-ethyl-N-[4-[3-[(4-methoxy-2-methylcyclohexyl)carbamoyl]phenyl]-1,3-thiazol-2-yl]tetracyclo[6.6.2.02,7.09,14]hexadeca-2,4,6,9,11,13-hexaene-15-carboxamide?

The IUPAC name of 15-ethyl-N-[4-[3-[(4-methoxy-2-methylcyclohexyl)carbamoyl]phenyl]-1,3-thiazol-2-yl]tetracyclo[6.6.2.02,7.09,14]hexadeca-2,4,6,9,11,13-hexaene-15-carboxamide (CID 142854002) is 15-ethyl-N-[4-[3-[(4-methoxy-2-methylcyclohexyl)carbamoyl]phenyl]-1,3-thiazol-2-yl]tetracyclo[6.6.2.02,7.09,14]hexadeca-2,4,6,9,11,13-hexaene-15-carboxamide.

What is the SMILES notation for 15-ethyl-N-[4-[3-[(4-methoxy-2-methylcyclohexyl)carbamoyl]phenyl]-1,3-thiazol-2-yl]tetracyclo[6.6.2.02,7.09,14]hexadeca-2,4,6,9,11,13-hexaene-15-carboxamide?

The canonical SMILES for 15-ethyl-N-[4-[3-[(4-methoxy-2-methylcyclohexyl)carbamoyl]phenyl]-1,3-thiazol-2-yl]tetracyclo[6.6.2.02,7.09,14]hexadeca-2,4,6,9,11,13-hexaene-15-carboxamide is CCC1(C(=O)Nc2nc(-c3cccc(C(=O)NC4CCC(OC)CC4C)c3)cs2)CC2c3ccccc3C1c1ccccc12.

What is the InChIKey of 15-ethyl-N-[4-[3-[(4-methoxy-2-methylcyclohexyl)carbamoyl]phenyl]-1,3-thiazol-2-yl]tetracyclo[6.6.2.02,7.09,14]hexadeca-2,4,6,9,11,13-hexaene-15-carboxamide?

The InChIKey is RISOSEZUWAKDCI-UHFFFAOYSA-N. The full InChI is InChI=1S/C37H39N3O3S/c1-4-37(20-30-26-12-5-7-14-28(26)33(37)29-15-8-6-13-27(29)30)35(42)40-36-39-32(21-44-36)23-10-9-11-24(19-23)34(41)38-31-17-16-25(43-3)18-22(31)2/h5-15,19,21-22,25,30-31,33H,4,16-18,20H2,1-3H3,(H,38,41)(H,39,40,42).

What are the key properties of 15-ethyl-N-[4-[3-[(4-methoxy-2-methylcyclohexyl)carbamoyl]phenyl]-1,3-thiazol-2-yl]tetracyclo[6.6.2.02,7.09,14]hexadeca-2,4,6,9,11,13-hexaene-15-carboxamide?

15-ethyl-N-[4-[3-[(4-methoxy-2-methylcyclohexyl)carbamoyl]phenyl]-1,3-thiazol-2-yl]tetracyclo[6.6.2.02,7.09,14]hexadeca-2,4,6,9,11,13-hexaene-15-carboxamide has a molecular weight of 605.80 g/mol, XLogP of 7.76, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 15-ethyl-N-[4-[3-[(4-methoxy-2-methylcyclohexyl)carbamoyl]phenyl]-1,3-thiazol-2-yl]tetracyclo[6.6.2.02,7.09,14]hexadeca-2,4,6,9,11,13-hexaene-15-carboxamide is sourced from PubChem (CID 142854002), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).