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

About 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

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 (PubChem CID 174189064) has the molecular formula C24H27F3N6OS and a molecular weight of 504.58 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Name	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
PubChem CID	174189064
Molecular Formula	C24H27F3N6OS
Molecular Weight	504.58 g/mol
Exact Mass	504.19
IUPAC Name	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
SMILES	Cc1cnc(C(=CC(=O)NC[C@H](Cc2ccc(-c3ncn[nH]3)cc2)N(C)C)C2(C(F)(F)F)CC2)s1
InChI	InChI=1S/C24H27F3N6OS/c1-15-12-29-22(35-15)19(23(8-9-23)24(25,26)27)11-20(34)28-13-18(33(2)3)10-16-4-6-17(7-5-16)21-30-14-31-32-21/h4-7,11-12,14,18H,8-10,13H2,1-3H3,(H,28,34)(H,30,31,32)/t18-/m0/s1
InChIKey	RFBFMSQRDDWKGW-SFHVURJKSA-N
XLogP	4.25
TPSA	86.80 Å²
H-Bond Donors	2
H-Bond Acceptors	6
Rotatable Bonds	9
Heavy Atoms	35
Complexity	—

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	504.58
LogP ≤ 5	4.25
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

Structural Alerts	{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Related Compounds

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-(5-methyl-1,3-thiazol-2-yl)-3-[1-(trifluoromethyl)cyclopropyl]prop-2-enamide?

The IUPAC name of 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) is 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.

What is the SMILES notation for 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?

The canonical SMILES for 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 is Cc1cnc(C(=CC(=O)NC[C@H](Cc2ccc(-c3ncn[nH]3)cc2)N(C)C)C2(C(F)(F)F)CC2)s1.

What is the InChIKey of 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?

The InChIKey is RFBFMSQRDDWKGW-SFHVURJKSA-N. The full InChI is InChI=1S/C24H27F3N6OS/c1-15-12-29-22(35-15)19(23(8-9-23)24(25,26)27)11-20(34)28-13-18(33(2)3)10-16-4-6-17(7-5-16)21-30-14-31-32-21/h4-7,11-12,14,18H,8-10,13H2,1-3H3,(H,28,34)(H,30,31,32)/t18-/m0/s1.

What are the key properties of 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?

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 has a molecular weight of 504.58 g/mol, XLogP of 4.25, 9 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-(5-methyl-1,3-thiazol-2-yl)-3-[1-(trifluoromethyl)cyclopropyl]prop-2-enamide is sourced from PubChem (CID 174189064), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).