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

C24H29F3N6OS — CID 175526113

IUPACN-[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
SMILESCc1cnc(C(CC(=O)NCC(Cc2ccc(-c3ncn[nH]3)cc2)N(C)C)C2(C(F)(F)F)CC2)s1
InChIInChI=1S/C24H29F3N6OS/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/h4-7,12,14,18-19H,8-11,13H2,1-3H3,(H,28,34)(H,30,31,32)
InChIKeyYELDYDUVOKNOEL-UHFFFAOYSA-N
MW506.60 g/mol
LogP4.34
Rot. Bonds10

About 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

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 (PubChem CID 175526113) has the molecular formula C24H29F3N6OS and a molecular weight of 506.60 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound NameN-[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
PubChem CID175526113
Molecular FormulaC24H29F3N6OS
Molecular Weight506.60 g/mol
Exact Mass506.21
IUPAC NameN-[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
SMILESCc1cnc(C(CC(=O)NCC(Cc2ccc(-c3ncn[nH]3)cc2)N(C)C)C2(C(F)(F)F)CC2)s1
InChIInChI=1S/C24H29F3N6OS/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/h4-7,12,14,18-19H,8-11,13H2,1-3H3,(H,28,34)(H,30,31,32)
InChIKeyYELDYDUVOKNOEL-UHFFFAOYSA-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

Analyze 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 with MolForge

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Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is Cc1cnc(C(CC(=O)NCC(Cc2ccc(-c3ncn[nH]3)cc2)N(C)C)C2(C(F)(F)F)CC2)s1.
What is the InChIKey of 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?
The InChIKey is YELDYDUVOKNOEL-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H29F3N6OS/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/h4-7,12,14,18-19H,8-11,13H2,1-3H3,(H,28,34)(H,30,31,32).
What are the key properties of 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?
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 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-[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 is sourced from PubChem (CID 175526113), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).