2-amino-N-[3-[[(8-carbamoylquinazolin-4-yl)amino]methyl]phenyl]-1,3-thiazole-4-carboxamide

C20H17N7O2S — CID 77014393

IUPAC2-amino-N-[3-[[(8-carbamoylquinazolin-4-yl)amino]methyl]phenyl]-1,3-thiazole-4-carboxamide
SMILESNC(=O)c1cccc2c(NCc3cccc(NC(=O)c4csc(N)n4)c3)ncnc12
InChIInChI=1S/C20H17N7O2S/c21-17(28)13-5-2-6-14-16(13)24-10-25-18(14)23-8-11-3-1-4-12(7-11)26-19(29)15-9-30-20(22)27-15/h1-7,9-10H,8H2,(H2,21,28)(H2,22,27)(H,26,29)(H,23,24,25)
InChIKeyABRVQCRUWGRURK-UHFFFAOYSA-N
MW419.47 g/mol
LogP2.63
Rot. Bonds6

About 2-amino-N-[3-[[(8-carbamoylquinazolin-4-yl)amino]methyl]phenyl]-1,3-thiazole-4-carboxamide

2-amino-N-[3-[[(8-carbamoylquinazolin-4-yl)amino]methyl]phenyl]-1,3-thiazole-4-carboxamide (PubChem CID 77014393) has the molecular formula C20H17N7O2S and a molecular weight of 419.47 g/mol. Its IUPAC name is 2-amino-N-[3-[[(8-carbamoylquinazolin-4-yl)amino]methyl]phenyl]-1,3-thiazole-4-carboxamide.

Molecular Properties

Compound Name2-amino-N-[3-[[(8-carbamoylquinazolin-4-yl)amino]methyl]phenyl]-1,3-thiazole-4-carboxamide
PubChem CID77014393
Molecular FormulaC20H17N7O2S
Molecular Weight419.47 g/mol
Exact Mass419.12
IUPAC Name2-amino-N-[3-[[(8-carbamoylquinazolin-4-yl)amino]methyl]phenyl]-1,3-thiazole-4-carboxamide
SMILESNC(=O)c1cccc2c(NCc3cccc(NC(=O)c4csc(N)n4)c3)ncnc12
InChIInChI=1S/C20H17N7O2S/c21-17(28)13-5-2-6-14-16(13)24-10-25-18(14)23-8-11-3-1-4-12(7-11)26-19(29)15-9-30-20(22)27-15/h1-7,9-10H,8H2,(H2,21,28)(H2,22,27)(H,26,29)(H,23,24,25)
InChIKeyABRVQCRUWGRURK-UHFFFAOYSA-N
XLogP2.63
TPSA148.91 Ų
H-Bond Donors4
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500419.47
LogP ≤ 52.63
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of 2-amino-N-[3-[[(8-carbamoylquinazolin-4-yl)amino]methyl]phenyl]-1,3-thiazole-4-carboxamide?
The IUPAC name of 2-amino-N-[3-[[(8-carbamoylquinazolin-4-yl)amino]methyl]phenyl]-1,3-thiazole-4-carboxamide (CID 77014393) is 2-amino-N-[3-[[(8-carbamoylquinazolin-4-yl)amino]methyl]phenyl]-1,3-thiazole-4-carboxamide.
What is the SMILES notation for 2-amino-N-[3-[[(8-carbamoylquinazolin-4-yl)amino]methyl]phenyl]-1,3-thiazole-4-carboxamide?
The canonical SMILES for 2-amino-N-[3-[[(8-carbamoylquinazolin-4-yl)amino]methyl]phenyl]-1,3-thiazole-4-carboxamide is NC(=O)c1cccc2c(NCc3cccc(NC(=O)c4csc(N)n4)c3)ncnc12.
What is the InChIKey of 2-amino-N-[3-[[(8-carbamoylquinazolin-4-yl)amino]methyl]phenyl]-1,3-thiazole-4-carboxamide?
The InChIKey is ABRVQCRUWGRURK-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H17N7O2S/c21-17(28)13-5-2-6-14-16(13)24-10-25-18(14)23-8-11-3-1-4-12(7-11)26-19(29)15-9-30-20(22)27-15/h1-7,9-10H,8H2,(H2,21,28)(H2,22,27)(H,26,29)(H,23,24,25).
What are the key properties of 2-amino-N-[3-[[(8-carbamoylquinazolin-4-yl)amino]methyl]phenyl]-1,3-thiazole-4-carboxamide?
2-amino-N-[3-[[(8-carbamoylquinazolin-4-yl)amino]methyl]phenyl]-1,3-thiazole-4-carboxamide has a molecular weight of 419.47 g/mol, XLogP of 2.63, 6 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-amino-N-[3-[[(8-carbamoylquinazolin-4-yl)amino]methyl]phenyl]-1,3-thiazole-4-carboxamide is sourced from PubChem (CID 77014393), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).