N-[4-[[(1S,2R)-2-(diaminomethylideneamino)cyclohexyl]amino]-6-methylquinazolin-2-yl]-1-benzothiophene-2-carboxamide

C25H27N7OS — CID 10151933

IUPACN-[4-[[(1S,2R)-2-(diaminomethylideneamino)cyclohexyl]amino]-6-methylquinazolin-2-yl]-1-benzothiophene-2-carboxamide
SMILESCc1ccc2nc(NC(=O)c3cc4ccccc4s3)nc(N[C@H]3CCCCC3N=C(N)N)c2c1
InChIInChI=1S/C25H27N7OS/c1-14-10-11-17-16(12-14)22(28-18-7-3-4-8-19(18)29-24(26)27)31-25(30-17)32-23(33)21-13-15-6-2-5-9-20(15)34-21/h2,5-6,9-13,18-19H,3-4,7-8H2,1H3,(H4,26,27,29)(H2,28,30,31,32,33)/t18-,19?/m0/s1
InChIKeyARHFTBLZGUYWHR-OYKVQYDMSA-N
MW473.61 g/mol
LogP4.40
Rot. Bonds5

About N-[4-[[(1S,2R)-2-(diaminomethylideneamino)cyclohexyl]amino]-6-methylquinazolin-2-yl]-1-benzothiophene-2-carboxamide

N-[4-[[(1S,2R)-2-(diaminomethylideneamino)cyclohexyl]amino]-6-methylquinazolin-2-yl]-1-benzothiophene-2-carboxamide (PubChem CID 10151933) has the molecular formula C25H27N7OS and a molecular weight of 473.61 g/mol. Its IUPAC name is N-[4-[[(1S,2R)-2-(diaminomethylideneamino)cyclohexyl]amino]-6-methylquinazolin-2-yl]-1-benzothiophene-2-carboxamide.

Molecular Properties

Compound NameN-[4-[[(1S,2R)-2-(diaminomethylideneamino)cyclohexyl]amino]-6-methylquinazolin-2-yl]-1-benzothiophene-2-carboxamide
PubChem CID10151933
Molecular FormulaC25H27N7OS
Molecular Weight473.61 g/mol
Exact Mass473.20
IUPAC NameN-[4-[[(1S,2R)-2-(diaminomethylideneamino)cyclohexyl]amino]-6-methylquinazolin-2-yl]-1-benzothiophene-2-carboxamide
SMILESCc1ccc2nc(NC(=O)c3cc4ccccc4s3)nc(N[C@H]3CCCCC3N=C(N)N)c2c1
InChIInChI=1S/C25H27N7OS/c1-14-10-11-17-16(12-14)22(28-18-7-3-4-8-19(18)29-24(26)27)31-25(30-17)32-23(33)21-13-15-6-2-5-9-20(15)34-21/h2,5-6,9-13,18-19H,3-4,7-8H2,1H3,(H4,26,27,29)(H2,28,30,31,32,33)/t18-,19?/m0/s1
InChIKeyARHFTBLZGUYWHR-OYKVQYDMSA-N
XLogP4.40
TPSA131.31 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500473.61
LogP ≤ 54.40
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of N-[4-[[(1S,2R)-2-(diaminomethylideneamino)cyclohexyl]amino]-6-methylquinazolin-2-yl]-1-benzothiophene-2-carboxamide?
The IUPAC name of N-[4-[[(1S,2R)-2-(diaminomethylideneamino)cyclohexyl]amino]-6-methylquinazolin-2-yl]-1-benzothiophene-2-carboxamide (CID 10151933) is N-[4-[[(1S,2R)-2-(diaminomethylideneamino)cyclohexyl]amino]-6-methylquinazolin-2-yl]-1-benzothiophene-2-carboxamide.
What is the SMILES notation for N-[4-[[(1S,2R)-2-(diaminomethylideneamino)cyclohexyl]amino]-6-methylquinazolin-2-yl]-1-benzothiophene-2-carboxamide?
The canonical SMILES for N-[4-[[(1S,2R)-2-(diaminomethylideneamino)cyclohexyl]amino]-6-methylquinazolin-2-yl]-1-benzothiophene-2-carboxamide is Cc1ccc2nc(NC(=O)c3cc4ccccc4s3)nc(N[C@H]3CCCCC3N=C(N)N)c2c1.
What is the InChIKey of N-[4-[[(1S,2R)-2-(diaminomethylideneamino)cyclohexyl]amino]-6-methylquinazolin-2-yl]-1-benzothiophene-2-carboxamide?
The InChIKey is ARHFTBLZGUYWHR-OYKVQYDMSA-N. The full InChI is InChI=1S/C25H27N7OS/c1-14-10-11-17-16(12-14)22(28-18-7-3-4-8-19(18)29-24(26)27)31-25(30-17)32-23(33)21-13-15-6-2-5-9-20(15)34-21/h2,5-6,9-13,18-19H,3-4,7-8H2,1H3,(H4,26,27,29)(H2,28,30,31,32,33)/t18-,19?/m0/s1.
What are the key properties of N-[4-[[(1S,2R)-2-(diaminomethylideneamino)cyclohexyl]amino]-6-methylquinazolin-2-yl]-1-benzothiophene-2-carboxamide?
N-[4-[[(1S,2R)-2-(diaminomethylideneamino)cyclohexyl]amino]-6-methylquinazolin-2-yl]-1-benzothiophene-2-carboxamide has a molecular weight of 473.61 g/mol, XLogP of 4.40, 5 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-[[(1S,2R)-2-(diaminomethylideneamino)cyclohexyl]amino]-6-methylquinazolin-2-yl]-1-benzothiophene-2-carboxamide is sourced from PubChem (CID 10151933), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).