6-(cyclopropylsulfanylamino)-5-[(2-phenyl-1,3-thiazol-4-yl)methyl]-5,6,7,8-tetrahydro-3H-quinazolin-4-one

C21H22N4OS2 — CID 166798707

IUPAC6-(cyclopropylsulfanylamino)-5-[(2-phenyl-1,3-thiazol-4-yl)methyl]-5,6,7,8-tetrahydro-3H-quinazolin-4-one
SMILESO=c1[nH]cnc2c1C(Cc1csc(-c3ccccc3)n1)C(NSC1CC1)CC2
InChIInChI=1S/C21H22N4OS2/c26-20-19-16(10-14-11-27-21(24-14)13-4-2-1-3-5-13)17(25-28-15-6-7-15)8-9-18(19)22-12-23-20/h1-5,11-12,15-17,25H,6-10H2,(H,22,23,26)
InChIKeyJCQSHRXRGIEMEP-UHFFFAOYSA-N
MW410.57 g/mol
LogP3.93
Rot. Bonds6

About 6-(cyclopropylsulfanylamino)-5-[(2-phenyl-1,3-thiazol-4-yl)methyl]-5,6,7,8-tetrahydro-3H-quinazolin-4-one

6-(cyclopropylsulfanylamino)-5-[(2-phenyl-1,3-thiazol-4-yl)methyl]-5,6,7,8-tetrahydro-3H-quinazolin-4-one (PubChem CID 166798707) has the molecular formula C21H22N4OS2 and a molecular weight of 410.57 g/mol. Its IUPAC name is 6-(cyclopropylsulfanylamino)-5-[(2-phenyl-1,3-thiazol-4-yl)methyl]-5,6,7,8-tetrahydro-3H-quinazolin-4-one.

Molecular Properties

Compound Name6-(cyclopropylsulfanylamino)-5-[(2-phenyl-1,3-thiazol-4-yl)methyl]-5,6,7,8-tetrahydro-3H-quinazolin-4-one
PubChem CID166798707
Molecular FormulaC21H22N4OS2
Molecular Weight410.57 g/mol
Exact Mass410.12
IUPAC Name6-(cyclopropylsulfanylamino)-5-[(2-phenyl-1,3-thiazol-4-yl)methyl]-5,6,7,8-tetrahydro-3H-quinazolin-4-one
SMILESO=c1[nH]cnc2c1C(Cc1csc(-c3ccccc3)n1)C(NSC1CC1)CC2
InChIInChI=1S/C21H22N4OS2/c26-20-19-16(10-14-11-27-21(24-14)13-4-2-1-3-5-13)17(25-28-15-6-7-15)8-9-18(19)22-12-23-20/h1-5,11-12,15-17,25H,6-10H2,(H,22,23,26)
InChIKeyJCQSHRXRGIEMEP-UHFFFAOYSA-N
XLogP3.93
TPSA70.67 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500410.57
LogP ≤ 53.93
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

4-[(2-phenyl-1,3-thiazol-4-yl)methylamino]cyclohexan-1-ol
CID 110878995
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CID 162346024
4-ethyl-2-phenyl-1,3-thiazole
CID 5324799
3-oxo-2-[(2-phenyl-1,3-thiazol-4-yl)methyl]pyrrolidine-1-carboxylic acid
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(2-phenyl-1,3-thiazol-4-yl)methanamine;dihydrochloride
CID 13196628
ethane;4-ethyl-2-phenyl-1,3-thiazole
CID 91427044
4-ethyl-2-phenyl-1,3-thiazole;dihydrochloride
CID 118514483
2-(2-phenyl-1,3-thiazol-4-yl)acetohydrazide
CID 2740630
sodium 2-(2-phenyl-1,3-thiazol-4-yl)acetate
CID 4671727
1-cyclopropyl-3-[2-(2-phenyl-1,3-thiazol-4-yl)ethyl]urea
CID 51710217
2-[(2-phenyl-1,3-thiazol-4-yl)methylsulfanyl]-3H-thieno[2,3-d]pyrimidin-4-one
CID 16612127
N-(4-hydroxycyclohexyl)-2-phenyl-1,3-thiazole-4-carboxamide
CID 78810994

Frequently Asked Questions

What is the IUPAC name of 6-(cyclopropylsulfanylamino)-5-[(2-phenyl-1,3-thiazol-4-yl)methyl]-5,6,7,8-tetrahydro-3H-quinazolin-4-one?
The IUPAC name of 6-(cyclopropylsulfanylamino)-5-[(2-phenyl-1,3-thiazol-4-yl)methyl]-5,6,7,8-tetrahydro-3H-quinazolin-4-one (CID 166798707) is 6-(cyclopropylsulfanylamino)-5-[(2-phenyl-1,3-thiazol-4-yl)methyl]-5,6,7,8-tetrahydro-3H-quinazolin-4-one.
What is the SMILES notation for 6-(cyclopropylsulfanylamino)-5-[(2-phenyl-1,3-thiazol-4-yl)methyl]-5,6,7,8-tetrahydro-3H-quinazolin-4-one?
The canonical SMILES for 6-(cyclopropylsulfanylamino)-5-[(2-phenyl-1,3-thiazol-4-yl)methyl]-5,6,7,8-tetrahydro-3H-quinazolin-4-one is O=c1[nH]cnc2c1C(Cc1csc(-c3ccccc3)n1)C(NSC1CC1)CC2.
What is the InChIKey of 6-(cyclopropylsulfanylamino)-5-[(2-phenyl-1,3-thiazol-4-yl)methyl]-5,6,7,8-tetrahydro-3H-quinazolin-4-one?
The InChIKey is JCQSHRXRGIEMEP-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H22N4OS2/c26-20-19-16(10-14-11-27-21(24-14)13-4-2-1-3-5-13)17(25-28-15-6-7-15)8-9-18(19)22-12-23-20/h1-5,11-12,15-17,25H,6-10H2,(H,22,23,26).
What are the key properties of 6-(cyclopropylsulfanylamino)-5-[(2-phenyl-1,3-thiazol-4-yl)methyl]-5,6,7,8-tetrahydro-3H-quinazolin-4-one?
6-(cyclopropylsulfanylamino)-5-[(2-phenyl-1,3-thiazol-4-yl)methyl]-5,6,7,8-tetrahydro-3H-quinazolin-4-one has a molecular weight of 410.57 g/mol, XLogP of 3.93, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 6-(cyclopropylsulfanylamino)-5-[(2-phenyl-1,3-thiazol-4-yl)methyl]-5,6,7,8-tetrahydro-3H-quinazolin-4-one is sourced from PubChem (CID 166798707), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).