N-[4-(3-cyanophenyl)-5-(4-methylquinazolin-6-yl)-1,3-thiazol-2-yl]-2-(cyclopropylmethyl)piperazine-1-carboxamide

C28H27N7OS — CID 169106663

IUPACN-[4-(3-cyanophenyl)-5-(4-methylquinazolin-6-yl)-1,3-thiazol-2-yl]-2-(cyclopropylmethyl)piperazine-1-carboxamide
SMILESCc1ncnc2ccc(-c3sc(NC(=O)N4CCNCC4CC4CC4)nc3-c3cccc(C#N)c3)cc12
InChIInChI=1S/C28H27N7OS/c1-17-23-13-21(7-8-24(23)32-16-31-17)26-25(20-4-2-3-19(11-20)14-29)33-27(37-26)34-28(36)35-10-9-30-15-22(35)12-18-5-6-18/h2-4,7-8,11,13,16,18,22,30H,5-6,9-10,12,15H2,1H3,(H,33,34,36)
InChIKeyFWXRWJANPIAFPE-UHFFFAOYSA-N
MW509.64 g/mol
LogP5.21
Rot. Bonds5

About N-[4-(3-cyanophenyl)-5-(4-methylquinazolin-6-yl)-1,3-thiazol-2-yl]-2-(cyclopropylmethyl)piperazine-1-carboxamide

N-[4-(3-cyanophenyl)-5-(4-methylquinazolin-6-yl)-1,3-thiazol-2-yl]-2-(cyclopropylmethyl)piperazine-1-carboxamide (PubChem CID 169106663) has the molecular formula C28H27N7OS and a molecular weight of 509.64 g/mol. Its IUPAC name is N-[4-(3-cyanophenyl)-5-(4-methylquinazolin-6-yl)-1,3-thiazol-2-yl]-2-(cyclopropylmethyl)piperazine-1-carboxamide.

Molecular Properties

Compound NameN-[4-(3-cyanophenyl)-5-(4-methylquinazolin-6-yl)-1,3-thiazol-2-yl]-2-(cyclopropylmethyl)piperazine-1-carboxamide
PubChem CID169106663
Molecular FormulaC28H27N7OS
Molecular Weight509.64 g/mol
Exact Mass509.20
IUPAC NameN-[4-(3-cyanophenyl)-5-(4-methylquinazolin-6-yl)-1,3-thiazol-2-yl]-2-(cyclopropylmethyl)piperazine-1-carboxamide
SMILESCc1ncnc2ccc(-c3sc(NC(=O)N4CCNCC4CC4CC4)nc3-c3cccc(C#N)c3)cc12
InChIInChI=1S/C28H27N7OS/c1-17-23-13-21(7-8-24(23)32-16-31-17)26-25(20-4-2-3-19(11-20)14-29)33-27(37-26)34-28(36)35-10-9-30-15-22(35)12-18-5-6-18/h2-4,7-8,11,13,16,18,22,30H,5-6,9-10,12,15H2,1H3,(H,33,34,36)
InChIKeyFWXRWJANPIAFPE-UHFFFAOYSA-N
XLogP5.21
TPSA106.83 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500509.64
LogP ≤ 55.21
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of N-[4-(3-cyanophenyl)-5-(4-methylquinazolin-6-yl)-1,3-thiazol-2-yl]-2-(cyclopropylmethyl)piperazine-1-carboxamide?
The IUPAC name of N-[4-(3-cyanophenyl)-5-(4-methylquinazolin-6-yl)-1,3-thiazol-2-yl]-2-(cyclopropylmethyl)piperazine-1-carboxamide (CID 169106663) is N-[4-(3-cyanophenyl)-5-(4-methylquinazolin-6-yl)-1,3-thiazol-2-yl]-2-(cyclopropylmethyl)piperazine-1-carboxamide.
What is the SMILES notation for N-[4-(3-cyanophenyl)-5-(4-methylquinazolin-6-yl)-1,3-thiazol-2-yl]-2-(cyclopropylmethyl)piperazine-1-carboxamide?
The canonical SMILES for N-[4-(3-cyanophenyl)-5-(4-methylquinazolin-6-yl)-1,3-thiazol-2-yl]-2-(cyclopropylmethyl)piperazine-1-carboxamide is Cc1ncnc2ccc(-c3sc(NC(=O)N4CCNCC4CC4CC4)nc3-c3cccc(C#N)c3)cc12.
What is the InChIKey of N-[4-(3-cyanophenyl)-5-(4-methylquinazolin-6-yl)-1,3-thiazol-2-yl]-2-(cyclopropylmethyl)piperazine-1-carboxamide?
The InChIKey is FWXRWJANPIAFPE-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H27N7OS/c1-17-23-13-21(7-8-24(23)32-16-31-17)26-25(20-4-2-3-19(11-20)14-29)33-27(37-26)34-28(36)35-10-9-30-15-22(35)12-18-5-6-18/h2-4,7-8,11,13,16,18,22,30H,5-6,9-10,12,15H2,1H3,(H,33,34,36).
What are the key properties of N-[4-(3-cyanophenyl)-5-(4-methylquinazolin-6-yl)-1,3-thiazol-2-yl]-2-(cyclopropylmethyl)piperazine-1-carboxamide?
N-[4-(3-cyanophenyl)-5-(4-methylquinazolin-6-yl)-1,3-thiazol-2-yl]-2-(cyclopropylmethyl)piperazine-1-carboxamide has a molecular weight of 509.64 g/mol, XLogP of 5.21, 5 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-(3-cyanophenyl)-5-(4-methylquinazolin-6-yl)-1,3-thiazol-2-yl]-2-(cyclopropylmethyl)piperazine-1-carboxamide is sourced from PubChem (CID 169106663), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).