N-[(2S)-2-(dimethylamino)-3-[4-(1H-1,2,4-triazol-5-yl)phenyl]propyl]-3-[(1S,2S)-2-(5-methyl-1,3-thiazol-2-yl)-1-(trifluoromethyl)cyclopropyl]propanamide

C24H29F3N6OS — CID 166025383

IUPACN-[(2S)-2-(dimethylamino)-3-[4-(1H-1,2,4-triazol-5-yl)phenyl]propyl]-3-[(1S,2S)-2-(5-methyl-1,3-thiazol-2-yl)-1-(trifluoromethyl)cyclopropyl]propanamide
SMILESCc1cnc([C@H]2C[C@]2(CCC(=O)NC[C@H](Cc2ccc(-c3ncn[nH]3)cc2)N(C)C)C(F)(F)F)s1
InChIInChI=1S/C24H29F3N6OS/c1-15-12-29-22(35-15)19-11-23(19,24(25,26)27)9-8-20(34)28-13-18(33(2)3)10-16-4-6-17(7-5-16)21-30-14-31-32-21/h4-7,12,14,18-19H,8-11,13H2,1-3H3,(H,28,34)(H,30,31,32)/t18-,19+,23-/m0/s1
InChIKeyTXPMRBZLGKNTFO-YYDVJCTNSA-N
MW506.60 g/mol
LogP4.34
Rot. Bonds10

About N-[(2S)-2-(dimethylamino)-3-[4-(1H-1,2,4-triazol-5-yl)phenyl]propyl]-3-[(1S,2S)-2-(5-methyl-1,3-thiazol-2-yl)-1-(trifluoromethyl)cyclopropyl]propanamide

N-[(2S)-2-(dimethylamino)-3-[4-(1H-1,2,4-triazol-5-yl)phenyl]propyl]-3-[(1S,2S)-2-(5-methyl-1,3-thiazol-2-yl)-1-(trifluoromethyl)cyclopropyl]propanamide (PubChem CID 166025383) has the molecular formula C24H29F3N6OS and a molecular weight of 506.60 g/mol. Its IUPAC name is N-[(2S)-2-(dimethylamino)-3-[4-(1H-1,2,4-triazol-5-yl)phenyl]propyl]-3-[(1S,2S)-2-(5-methyl-1,3-thiazol-2-yl)-1-(trifluoromethyl)cyclopropyl]propanamide.

Molecular Properties

Compound NameN-[(2S)-2-(dimethylamino)-3-[4-(1H-1,2,4-triazol-5-yl)phenyl]propyl]-3-[(1S,2S)-2-(5-methyl-1,3-thiazol-2-yl)-1-(trifluoromethyl)cyclopropyl]propanamide
PubChem CID166025383
Molecular FormulaC24H29F3N6OS
Molecular Weight506.60 g/mol
Exact Mass506.21
IUPAC NameN-[(2S)-2-(dimethylamino)-3-[4-(1H-1,2,4-triazol-5-yl)phenyl]propyl]-3-[(1S,2S)-2-(5-methyl-1,3-thiazol-2-yl)-1-(trifluoromethyl)cyclopropyl]propanamide
SMILESCc1cnc([C@H]2C[C@]2(CCC(=O)NC[C@H](Cc2ccc(-c3ncn[nH]3)cc2)N(C)C)C(F)(F)F)s1
InChIInChI=1S/C24H29F3N6OS/c1-15-12-29-22(35-15)19-11-23(19,24(25,26)27)9-8-20(34)28-13-18(33(2)3)10-16-4-6-17(7-5-16)21-30-14-31-32-21/h4-7,12,14,18-19H,8-11,13H2,1-3H3,(H,28,34)(H,30,31,32)/t18-,19+,23-/m0/s1
InChIKeyTXPMRBZLGKNTFO-YYDVJCTNSA-N
XLogP4.34
TPSA86.80 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds10
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500506.60
LogP ≤ 54.34
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Related Compounds

N-[(1S)-1-[2-(5-cyano-1,3-thiazol-2-yl)-1,2,4-triazol-3-yl]ethyl]-3-cyclopropyl-5-(difluoromethyl)benzamide
CID 156446750
N-[(1S)-1-[2-(5-cyano-1,3-thiazol-2-yl)-1,2,4-triazol-3-yl]ethyl]-3-cyclopropyl-5-(1,1-difluoroethyl)benzamide
CID 156446883
(3R)-N-[(2S)-2-(dimethylamino)-3-[4-(1H-1,2,4-triazol-5-yl)phenyl]propyl]-3-(2-methyl-1,3-thiazol-5-yl)-3-[1-(trifluoromethyl)cyclopropyl]propanamide
CID 165404889
(3S)-N-[(2S)-2-(dimethylamino)-3-[4-(1H-1,2,4-triazol-5-yl)phenyl]propyl]-3-(2-methyl-1,3-thiazol-5-yl)-3-[1-(trifluoromethyl)cyclopropyl]propanamide
CID 165405485
(3S)-N-[(2S)-2-(dimethylamino)-3-[4-(1H-1,2,4-triazol-5-yl)phenyl]propyl]-3-(5-methyl-1,3-thiazol-2-yl)-3-[1-(trifluoromethyl)cyclopropyl]propanamide
CID 166025375
(Z)-3-(5-methyl-1,3-thiazol-2-yl)-N-[(2S)-2-[methyl-[[4-(1H-1,2,4-triazol-5-yl)phenyl]methyl]amino]propyl]-3-[1-(trifluoromethyl)cyclopropyl]prop-2-enamide
CID 166025554
(Z)-N-[(2S)-2-(dimethylamino)-3-[4-(1H-1,2,4-triazol-5-yl)phenyl]propyl]-3-(5-methyl-1,3-thiazol-2-yl)-3-[1-(trifluoromethyl)cyclopropyl]prop-2-enamide
CID 170698672
N-[(2S)-2-(dimethylamino)-3-[4-(1H-1,2,4-triazol-5-yl)phenyl]propyl]-3-(5-methyl-1,3-thiazol-2-yl)-3-[1-(trifluoromethyl)cyclopropyl]prop-2-enamide
CID 174189064
N-[2-(dimethylamino)-3-[4-(1H-1,2,4-triazol-5-yl)phenyl]propyl]-3-(5-methyl-1,3-thiazol-2-yl)-3-[1-(trifluoromethyl)cyclopropyl]prop-2-enamide
CID 175526108
N-[2-(dimethylamino)-3-[4-(1H-1,2,4-triazol-5-yl)phenyl]propyl]-3-(5-methyl-1,3-thiazol-2-yl)-3-[1-(trifluoromethyl)cyclopropyl]propanamide
CID 175526113
N-[2-(2,4-difluorophenyl)cyclopropyl]-4-methyl-2-(1H-1,2,4-triazol-5-yl)-1,3-thiazole-5-carboxamide
CID 71876276
3-(3-fluorophenyl)-2-(5-methyltetrazol-1-yl)-N-[(2-methyl-1,3-thiazol-5-yl)methyl]propanamide
CID 86836395

Frequently Asked Questions

What is the IUPAC name of N-[(2S)-2-(dimethylamino)-3-[4-(1H-1,2,4-triazol-5-yl)phenyl]propyl]-3-[(1S,2S)-2-(5-methyl-1,3-thiazol-2-yl)-1-(trifluoromethyl)cyclopropyl]propanamide?
The IUPAC name of N-[(2S)-2-(dimethylamino)-3-[4-(1H-1,2,4-triazol-5-yl)phenyl]propyl]-3-[(1S,2S)-2-(5-methyl-1,3-thiazol-2-yl)-1-(trifluoromethyl)cyclopropyl]propanamide (CID 166025383) is N-[(2S)-2-(dimethylamino)-3-[4-(1H-1,2,4-triazol-5-yl)phenyl]propyl]-3-[(1S,2S)-2-(5-methyl-1,3-thiazol-2-yl)-1-(trifluoromethyl)cyclopropyl]propanamide.
What is the SMILES notation for N-[(2S)-2-(dimethylamino)-3-[4-(1H-1,2,4-triazol-5-yl)phenyl]propyl]-3-[(1S,2S)-2-(5-methyl-1,3-thiazol-2-yl)-1-(trifluoromethyl)cyclopropyl]propanamide?
The canonical SMILES for N-[(2S)-2-(dimethylamino)-3-[4-(1H-1,2,4-triazol-5-yl)phenyl]propyl]-3-[(1S,2S)-2-(5-methyl-1,3-thiazol-2-yl)-1-(trifluoromethyl)cyclopropyl]propanamide is Cc1cnc([C@H]2C[C@]2(CCC(=O)NC[C@H](Cc2ccc(-c3ncn[nH]3)cc2)N(C)C)C(F)(F)F)s1.
What is the InChIKey of N-[(2S)-2-(dimethylamino)-3-[4-(1H-1,2,4-triazol-5-yl)phenyl]propyl]-3-[(1S,2S)-2-(5-methyl-1,3-thiazol-2-yl)-1-(trifluoromethyl)cyclopropyl]propanamide?
The InChIKey is TXPMRBZLGKNTFO-YYDVJCTNSA-N. The full InChI is InChI=1S/C24H29F3N6OS/c1-15-12-29-22(35-15)19-11-23(19,24(25,26)27)9-8-20(34)28-13-18(33(2)3)10-16-4-6-17(7-5-16)21-30-14-31-32-21/h4-7,12,14,18-19H,8-11,13H2,1-3H3,(H,28,34)(H,30,31,32)/t18-,19+,23-/m0/s1.
What are the key properties of N-[(2S)-2-(dimethylamino)-3-[4-(1H-1,2,4-triazol-5-yl)phenyl]propyl]-3-[(1S,2S)-2-(5-methyl-1,3-thiazol-2-yl)-1-(trifluoromethyl)cyclopropyl]propanamide?
N-[(2S)-2-(dimethylamino)-3-[4-(1H-1,2,4-triazol-5-yl)phenyl]propyl]-3-[(1S,2S)-2-(5-methyl-1,3-thiazol-2-yl)-1-(trifluoromethyl)cyclopropyl]propanamide has a molecular weight of 506.60 g/mol, XLogP of 4.34, 10 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(2S)-2-(dimethylamino)-3-[4-(1H-1,2,4-triazol-5-yl)phenyl]propyl]-3-[(1S,2S)-2-(5-methyl-1,3-thiazol-2-yl)-1-(trifluoromethyl)cyclopropyl]propanamide is sourced from PubChem (CID 166025383), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).