1-(2-methyl-1,3-thiazol-5-yl)-3-[4-[2-[1-(4,4,4-trifluorobutyl)-4,5,7,8-tetrahydropyrazolo[4,5-d]azepin-6-yl]ethyl]cyclohexyl]propan-2-one

C26H37F3N4OS — CID 162136302

IUPAC1-(2-methyl-1,3-thiazol-5-yl)-3-[4-[2-[1-(4,4,4-trifluorobutyl)-4,5,7,8-tetrahydropyrazolo[4,5-d]azepin-6-yl]ethyl]cyclohexyl]propan-2-one
SMILESCc1ncc(CC(=O)CC2CCC(CCN3CCc4cnn(CCCC(F)(F)F)c4CC3)CC2)s1
InChIInChI=1S/C26H37F3N4OS/c1-19-30-18-24(35-19)16-23(34)15-21-5-3-20(4-6-21)7-12-32-13-8-22-17-31-33(25(22)9-14-32)11-2-10-26(27,28)29/h17-18,20-21H,2-16H2,1H3
InChIKeyZJIJNNFACZYSSV-UHFFFAOYSA-N
MW510.67 g/mol
LogP5.79
Rot. Bonds10

About 1-(2-methyl-1,3-thiazol-5-yl)-3-[4-[2-[1-(4,4,4-trifluorobutyl)-4,5,7,8-tetrahydropyrazolo[4,5-d]azepin-6-yl]ethyl]cyclohexyl]propan-2-one

1-(2-methyl-1,3-thiazol-5-yl)-3-[4-[2-[1-(4,4,4-trifluorobutyl)-4,5,7,8-tetrahydropyrazolo[4,5-d]azepin-6-yl]ethyl]cyclohexyl]propan-2-one (PubChem CID 162136302) has the molecular formula C26H37F3N4OS and a molecular weight of 510.67 g/mol. Its IUPAC name is 1-(2-methyl-1,3-thiazol-5-yl)-3-[4-[2-[1-(4,4,4-trifluorobutyl)-4,5,7,8-tetrahydropyrazolo[4,5-d]azepin-6-yl]ethyl]cyclohexyl]propan-2-one.

Molecular Properties

Compound Name1-(2-methyl-1,3-thiazol-5-yl)-3-[4-[2-[1-(4,4,4-trifluorobutyl)-4,5,7,8-tetrahydropyrazolo[4,5-d]azepin-6-yl]ethyl]cyclohexyl]propan-2-one
PubChem CID162136302
Molecular FormulaC26H37F3N4OS
Molecular Weight510.67 g/mol
Exact Mass510.26
IUPAC Name1-(2-methyl-1,3-thiazol-5-yl)-3-[4-[2-[1-(4,4,4-trifluorobutyl)-4,5,7,8-tetrahydropyrazolo[4,5-d]azepin-6-yl]ethyl]cyclohexyl]propan-2-one
SMILESCc1ncc(CC(=O)CC2CCC(CCN3CCc4cnn(CCCC(F)(F)F)c4CC3)CC2)s1
InChIInChI=1S/C26H37F3N4OS/c1-19-30-18-24(35-19)16-23(34)15-21-5-3-20(4-6-21)7-12-32-13-8-22-17-31-33(25(22)9-14-32)11-2-10-26(27,28)29/h17-18,20-21H,2-16H2,1H3
InChIKeyZJIJNNFACZYSSV-UHFFFAOYSA-N
XLogP5.79
TPSA51.02 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds10
Heavy Atoms35
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500510.67
LogP ≤ 55.79
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 1-(2-methyl-1,3-thiazol-5-yl)-3-[4-[2-[1-(4,4,4-trifluorobutyl)-4,5,7,8-tetrahydropyrazolo[4,5-d]azepin-6-yl]ethyl]cyclohexyl]propan-2-one?
The IUPAC name of 1-(2-methyl-1,3-thiazol-5-yl)-3-[4-[2-[1-(4,4,4-trifluorobutyl)-4,5,7,8-tetrahydropyrazolo[4,5-d]azepin-6-yl]ethyl]cyclohexyl]propan-2-one (CID 162136302) is 1-(2-methyl-1,3-thiazol-5-yl)-3-[4-[2-[1-(4,4,4-trifluorobutyl)-4,5,7,8-tetrahydropyrazolo[4,5-d]azepin-6-yl]ethyl]cyclohexyl]propan-2-one.
What is the SMILES notation for 1-(2-methyl-1,3-thiazol-5-yl)-3-[4-[2-[1-(4,4,4-trifluorobutyl)-4,5,7,8-tetrahydropyrazolo[4,5-d]azepin-6-yl]ethyl]cyclohexyl]propan-2-one?
The canonical SMILES for 1-(2-methyl-1,3-thiazol-5-yl)-3-[4-[2-[1-(4,4,4-trifluorobutyl)-4,5,7,8-tetrahydropyrazolo[4,5-d]azepin-6-yl]ethyl]cyclohexyl]propan-2-one is Cc1ncc(CC(=O)CC2CCC(CCN3CCc4cnn(CCCC(F)(F)F)c4CC3)CC2)s1.
What is the InChIKey of 1-(2-methyl-1,3-thiazol-5-yl)-3-[4-[2-[1-(4,4,4-trifluorobutyl)-4,5,7,8-tetrahydropyrazolo[4,5-d]azepin-6-yl]ethyl]cyclohexyl]propan-2-one?
The InChIKey is ZJIJNNFACZYSSV-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H37F3N4OS/c1-19-30-18-24(35-19)16-23(34)15-21-5-3-20(4-6-21)7-12-32-13-8-22-17-31-33(25(22)9-14-32)11-2-10-26(27,28)29/h17-18,20-21H,2-16H2,1H3.
What are the key properties of 1-(2-methyl-1,3-thiazol-5-yl)-3-[4-[2-[1-(4,4,4-trifluorobutyl)-4,5,7,8-tetrahydropyrazolo[4,5-d]azepin-6-yl]ethyl]cyclohexyl]propan-2-one?
1-(2-methyl-1,3-thiazol-5-yl)-3-[4-[2-[1-(4,4,4-trifluorobutyl)-4,5,7,8-tetrahydropyrazolo[4,5-d]azepin-6-yl]ethyl]cyclohexyl]propan-2-one has a molecular weight of 510.67 g/mol, XLogP of 5.79, 10 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2-methyl-1,3-thiazol-5-yl)-3-[4-[2-[1-(4,4,4-trifluorobutyl)-4,5,7,8-tetrahydropyrazolo[4,5-d]azepin-6-yl]ethyl]cyclohexyl]propan-2-one is sourced from PubChem (CID 162136302), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).