7-(cyclopentylamino)-2-(piperidin-4-ylsulfanylmethyl)-3H-quinazolin-4-one;hydrochloride

C19H27ClN4OS — CID 138697136

IUPAC7-(cyclopentylamino)-2-(piperidin-4-ylsulfanylmethyl)-3H-quinazolin-4-one;hydrochloride
SMILESCl.O=c1[nH]c(CSC2CCNCC2)nc2cc(NC3CCCC3)ccc12
InChIInChI=1S/C19H26N4OS.ClH/c24-19-16-6-5-14(21-13-3-1-2-4-13)11-17(16)22-18(23-19)12-25-15-7-9-20-10-8-15;/h5-6,11,13,15,20-21H,1-4,7-10,12H2,(H,22,23,24);1H
InChIKeyAYBXSUAJWABCEU-UHFFFAOYSA-N
MW394.97 g/mol
LogP3.68
Rot. Bonds5

About 7-(cyclopentylamino)-2-(piperidin-4-ylsulfanylmethyl)-3H-quinazolin-4-one;hydrochloride

7-(cyclopentylamino)-2-(piperidin-4-ylsulfanylmethyl)-3H-quinazolin-4-one;hydrochloride (PubChem CID 138697136) has the molecular formula C19H27ClN4OS and a molecular weight of 394.97 g/mol. Its IUPAC name is 7-(cyclopentylamino)-2-(piperidin-4-ylsulfanylmethyl)-3H-quinazolin-4-one;hydrochloride.

Molecular Properties

Compound Name7-(cyclopentylamino)-2-(piperidin-4-ylsulfanylmethyl)-3H-quinazolin-4-one;hydrochloride
PubChem CID138697136
Molecular FormulaC19H27ClN4OS
Molecular Weight394.97 g/mol
Exact Mass394.16
IUPAC Name7-(cyclopentylamino)-2-(piperidin-4-ylsulfanylmethyl)-3H-quinazolin-4-one;hydrochloride
SMILESCl.O=c1[nH]c(CSC2CCNCC2)nc2cc(NC3CCCC3)ccc12
InChIInChI=1S/C19H26N4OS.ClH/c24-19-16-6-5-14(21-13-3-1-2-4-13)11-17(16)22-18(23-19)12-25-15-7-9-20-10-8-15;/h5-6,11,13,15,20-21H,1-4,7-10,12H2,(H,22,23,24);1H
InChIKeyAYBXSUAJWABCEU-UHFFFAOYSA-N
XLogP3.68
TPSA69.81 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500394.97
LogP ≤ 53.68
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 7-(cyclopentylamino)-2-(piperidin-4-ylsulfanylmethyl)-3H-quinazolin-4-one;hydrochloride?
The IUPAC name of 7-(cyclopentylamino)-2-(piperidin-4-ylsulfanylmethyl)-3H-quinazolin-4-one;hydrochloride (CID 138697136) is 7-(cyclopentylamino)-2-(piperidin-4-ylsulfanylmethyl)-3H-quinazolin-4-one;hydrochloride.
What is the SMILES notation for 7-(cyclopentylamino)-2-(piperidin-4-ylsulfanylmethyl)-3H-quinazolin-4-one;hydrochloride?
The canonical SMILES for 7-(cyclopentylamino)-2-(piperidin-4-ylsulfanylmethyl)-3H-quinazolin-4-one;hydrochloride is Cl.O=c1[nH]c(CSC2CCNCC2)nc2cc(NC3CCCC3)ccc12.
What is the InChIKey of 7-(cyclopentylamino)-2-(piperidin-4-ylsulfanylmethyl)-3H-quinazolin-4-one;hydrochloride?
The InChIKey is AYBXSUAJWABCEU-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H26N4OS.ClH/c24-19-16-6-5-14(21-13-3-1-2-4-13)11-17(16)22-18(23-19)12-25-15-7-9-20-10-8-15;/h5-6,11,13,15,20-21H,1-4,7-10,12H2,(H,22,23,24);1H.
What are the key properties of 7-(cyclopentylamino)-2-(piperidin-4-ylsulfanylmethyl)-3H-quinazolin-4-one;hydrochloride?
7-(cyclopentylamino)-2-(piperidin-4-ylsulfanylmethyl)-3H-quinazolin-4-one;hydrochloride has a molecular weight of 394.97 g/mol, XLogP of 3.68, 5 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 7-(cyclopentylamino)-2-(piperidin-4-ylsulfanylmethyl)-3H-quinazolin-4-one;hydrochloride is sourced from PubChem (CID 138697136), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).