N-[5-[(2-chlorophenyl)-pyrrolidin-1-ylmethyl]-1,3-thiazol-2-yl]-1-(2-methylphenyl)cyclopropane-1-carboxamide

C25H26ClN3OS — CID 88927572

IUPACN-[5-[(2-chlorophenyl)-pyrrolidin-1-ylmethyl]-1,3-thiazol-2-yl]-1-(2-methylphenyl)cyclopropane-1-carboxamide
SMILESCc1ccccc1C1(C(=O)Nc2ncc(C(c3ccccc3Cl)N3CCCC3)s2)CC1
InChIInChI=1S/C25H26ClN3OS/c1-17-8-2-4-10-19(17)25(12-13-25)23(30)28-24-27-16-21(31-24)22(29-14-6-7-15-29)18-9-3-5-11-20(18)26/h2-5,8-11,16,22H,6-7,12-15H2,1H3,(H,27,28,30)
InChIKeyHOSODOLDYBYRII-UHFFFAOYSA-N
MW452.02 g/mol
LogP5.96
Rot. Bonds6

About N-[5-[(2-chlorophenyl)-pyrrolidin-1-ylmethyl]-1,3-thiazol-2-yl]-1-(2-methylphenyl)cyclopropane-1-carboxamide

N-[5-[(2-chlorophenyl)-pyrrolidin-1-ylmethyl]-1,3-thiazol-2-yl]-1-(2-methylphenyl)cyclopropane-1-carboxamide (PubChem CID 88927572) has the molecular formula C25H26ClN3OS and a molecular weight of 452.02 g/mol. Its IUPAC name is N-[5-[(2-chlorophenyl)-pyrrolidin-1-ylmethyl]-1,3-thiazol-2-yl]-1-(2-methylphenyl)cyclopropane-1-carboxamide.

Molecular Properties

Compound NameN-[5-[(2-chlorophenyl)-pyrrolidin-1-ylmethyl]-1,3-thiazol-2-yl]-1-(2-methylphenyl)cyclopropane-1-carboxamide
PubChem CID88927572
Molecular FormulaC25H26ClN3OS
Molecular Weight452.02 g/mol
Exact Mass451.15
IUPAC NameN-[5-[(2-chlorophenyl)-pyrrolidin-1-ylmethyl]-1,3-thiazol-2-yl]-1-(2-methylphenyl)cyclopropane-1-carboxamide
SMILESCc1ccccc1C1(C(=O)Nc2ncc(C(c3ccccc3Cl)N3CCCC3)s2)CC1
InChIInChI=1S/C25H26ClN3OS/c1-17-8-2-4-10-19(17)25(12-13-25)23(30)28-24-27-16-21(31-24)22(29-14-6-7-15-29)18-9-3-5-11-20(18)26/h2-5,8-11,16,22H,6-7,12-15H2,1H3,(H,27,28,30)
InChIKeyHOSODOLDYBYRII-UHFFFAOYSA-N
XLogP5.96
TPSA45.23 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500452.02
LogP ≤ 55.96
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of N-[5-[(2-chlorophenyl)-pyrrolidin-1-ylmethyl]-1,3-thiazol-2-yl]-1-(2-methylphenyl)cyclopropane-1-carboxamide?
The IUPAC name of N-[5-[(2-chlorophenyl)-pyrrolidin-1-ylmethyl]-1,3-thiazol-2-yl]-1-(2-methylphenyl)cyclopropane-1-carboxamide (CID 88927572) is N-[5-[(2-chlorophenyl)-pyrrolidin-1-ylmethyl]-1,3-thiazol-2-yl]-1-(2-methylphenyl)cyclopropane-1-carboxamide.
What is the SMILES notation for N-[5-[(2-chlorophenyl)-pyrrolidin-1-ylmethyl]-1,3-thiazol-2-yl]-1-(2-methylphenyl)cyclopropane-1-carboxamide?
The canonical SMILES for N-[5-[(2-chlorophenyl)-pyrrolidin-1-ylmethyl]-1,3-thiazol-2-yl]-1-(2-methylphenyl)cyclopropane-1-carboxamide is Cc1ccccc1C1(C(=O)Nc2ncc(C(c3ccccc3Cl)N3CCCC3)s2)CC1.
What is the InChIKey of N-[5-[(2-chlorophenyl)-pyrrolidin-1-ylmethyl]-1,3-thiazol-2-yl]-1-(2-methylphenyl)cyclopropane-1-carboxamide?
The InChIKey is HOSODOLDYBYRII-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H26ClN3OS/c1-17-8-2-4-10-19(17)25(12-13-25)23(30)28-24-27-16-21(31-24)22(29-14-6-7-15-29)18-9-3-5-11-20(18)26/h2-5,8-11,16,22H,6-7,12-15H2,1H3,(H,27,28,30).
What are the key properties of N-[5-[(2-chlorophenyl)-pyrrolidin-1-ylmethyl]-1,3-thiazol-2-yl]-1-(2-methylphenyl)cyclopropane-1-carboxamide?
N-[5-[(2-chlorophenyl)-pyrrolidin-1-ylmethyl]-1,3-thiazol-2-yl]-1-(2-methylphenyl)cyclopropane-1-carboxamide has a molecular weight of 452.02 g/mol, XLogP of 5.96, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[5-[(2-chlorophenyl)-pyrrolidin-1-ylmethyl]-1,3-thiazol-2-yl]-1-(2-methylphenyl)cyclopropane-1-carboxamide is sourced from PubChem (CID 88927572), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).