2-(2-methyl-1,3-thiazol-5-yl)-N-[4-[2-[2-(3,3,3-trifluoropropyl)-5,6,8,9-tetrahydropyrimido[4,5-d]azepin-7-yl]ethyl]cyclohexyl]acetamide

C25H34F3N5OS — CID 138671429

IUPAC2-(2-methyl-1,3-thiazol-5-yl)-N-[4-[2-[2-(3,3,3-trifluoropropyl)-5,6,8,9-tetrahydropyrimido[4,5-d]azepin-7-yl]ethyl]cyclohexyl]acetamide
SMILESCc1ncc(CC(=O)NC2CCC(CCN3CCc4cnc(CCC(F)(F)F)nc4CC3)CC2)s1
InChIInChI=1S/C25H34F3N5OS/c1-17-29-16-21(35-17)14-24(34)31-20-4-2-18(3-5-20)7-11-33-12-8-19-15-30-23(6-10-25(26,27)28)32-22(19)9-13-33/h15-16,18,20H,2-14H2,1H3,(H,31,34)
InChIKeyWAVODODXOZTZPY-UHFFFAOYSA-N
MW509.64 g/mol
LogP4.44
Rot. Bonds8

About 2-(2-methyl-1,3-thiazol-5-yl)-N-[4-[2-[2-(3,3,3-trifluoropropyl)-5,6,8,9-tetrahydropyrimido[4,5-d]azepin-7-yl]ethyl]cyclohexyl]acetamide

2-(2-methyl-1,3-thiazol-5-yl)-N-[4-[2-[2-(3,3,3-trifluoropropyl)-5,6,8,9-tetrahydropyrimido[4,5-d]azepin-7-yl]ethyl]cyclohexyl]acetamide (PubChem CID 138671429) has the molecular formula C25H34F3N5OS and a molecular weight of 509.64 g/mol. Its IUPAC name is 2-(2-methyl-1,3-thiazol-5-yl)-N-[4-[2-[2-(3,3,3-trifluoropropyl)-5,6,8,9-tetrahydropyrimido[4,5-d]azepin-7-yl]ethyl]cyclohexyl]acetamide.

Molecular Properties

Compound Name2-(2-methyl-1,3-thiazol-5-yl)-N-[4-[2-[2-(3,3,3-trifluoropropyl)-5,6,8,9-tetrahydropyrimido[4,5-d]azepin-7-yl]ethyl]cyclohexyl]acetamide
PubChem CID138671429
Molecular FormulaC25H34F3N5OS
Molecular Weight509.64 g/mol
Exact Mass509.24
IUPAC Name2-(2-methyl-1,3-thiazol-5-yl)-N-[4-[2-[2-(3,3,3-trifluoropropyl)-5,6,8,9-tetrahydropyrimido[4,5-d]azepin-7-yl]ethyl]cyclohexyl]acetamide
SMILESCc1ncc(CC(=O)NC2CCC(CCN3CCc4cnc(CCC(F)(F)F)nc4CC3)CC2)s1
InChIInChI=1S/C25H34F3N5OS/c1-17-29-16-21(35-17)14-24(34)31-20-4-2-18(3-5-20)7-11-33-12-8-19-15-30-23(6-10-25(26,27)28)32-22(19)9-13-33/h15-16,18,20H,2-14H2,1H3,(H,31,34)
InChIKeyWAVODODXOZTZPY-UHFFFAOYSA-N
XLogP4.44
TPSA71.01 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500509.64
LogP ≤ 54.44
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 2-(2-methyl-1,3-thiazol-5-yl)-N-[4-[2-[2-(3,3,3-trifluoropropyl)-5,6,8,9-tetrahydropyrimido[4,5-d]azepin-7-yl]ethyl]cyclohexyl]acetamide?
The IUPAC name of 2-(2-methyl-1,3-thiazol-5-yl)-N-[4-[2-[2-(3,3,3-trifluoropropyl)-5,6,8,9-tetrahydropyrimido[4,5-d]azepin-7-yl]ethyl]cyclohexyl]acetamide (CID 138671429) is 2-(2-methyl-1,3-thiazol-5-yl)-N-[4-[2-[2-(3,3,3-trifluoropropyl)-5,6,8,9-tetrahydropyrimido[4,5-d]azepin-7-yl]ethyl]cyclohexyl]acetamide.
What is the SMILES notation for 2-(2-methyl-1,3-thiazol-5-yl)-N-[4-[2-[2-(3,3,3-trifluoropropyl)-5,6,8,9-tetrahydropyrimido[4,5-d]azepin-7-yl]ethyl]cyclohexyl]acetamide?
The canonical SMILES for 2-(2-methyl-1,3-thiazol-5-yl)-N-[4-[2-[2-(3,3,3-trifluoropropyl)-5,6,8,9-tetrahydropyrimido[4,5-d]azepin-7-yl]ethyl]cyclohexyl]acetamide is Cc1ncc(CC(=O)NC2CCC(CCN3CCc4cnc(CCC(F)(F)F)nc4CC3)CC2)s1.
What is the InChIKey of 2-(2-methyl-1,3-thiazol-5-yl)-N-[4-[2-[2-(3,3,3-trifluoropropyl)-5,6,8,9-tetrahydropyrimido[4,5-d]azepin-7-yl]ethyl]cyclohexyl]acetamide?
The InChIKey is WAVODODXOZTZPY-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H34F3N5OS/c1-17-29-16-21(35-17)14-24(34)31-20-4-2-18(3-5-20)7-11-33-12-8-19-15-30-23(6-10-25(26,27)28)32-22(19)9-13-33/h15-16,18,20H,2-14H2,1H3,(H,31,34).
What are the key properties of 2-(2-methyl-1,3-thiazol-5-yl)-N-[4-[2-[2-(3,3,3-trifluoropropyl)-5,6,8,9-tetrahydropyrimido[4,5-d]azepin-7-yl]ethyl]cyclohexyl]acetamide?
2-(2-methyl-1,3-thiazol-5-yl)-N-[4-[2-[2-(3,3,3-trifluoropropyl)-5,6,8,9-tetrahydropyrimido[4,5-d]azepin-7-yl]ethyl]cyclohexyl]acetamide has a molecular weight of 509.64 g/mol, XLogP of 4.44, 8 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2-methyl-1,3-thiazol-5-yl)-N-[4-[2-[2-(3,3,3-trifluoropropyl)-5,6,8,9-tetrahydropyrimido[4,5-d]azepin-7-yl]ethyl]cyclohexyl]acetamide is sourced from PubChem (CID 138671429), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).