7-[(1-acetylpiperidin-4-yl)methylamino]-5,6-difluoro-2-[(4-hydroxycyclohexyl)sulfanylmethyl]-3H-quinazolin-4-one

C23H30F2N4O3S — CID 138696351

IUPAC7-[(1-acetylpiperidin-4-yl)methylamino]-5,6-difluoro-2-[(4-hydroxycyclohexyl)sulfanylmethyl]-3H-quinazolin-4-one
SMILESCC(=O)N1CCC(CNc2cc3nc(CSC4CCC(O)CC4)[nH]c(=O)c3c(F)c2F)CC1
InChIInChI=1S/C23H30F2N4O3S/c1-13(30)29-8-6-14(7-9-29)11-26-18-10-17-20(22(25)21(18)24)23(32)28-19(27-17)12-33-16-4-2-15(31)3-5-16/h10,14-16,26,31H,2-9,11-12H2,1H3,(H,27,28,32)
InChIKeyNCHMXPYKLYCMGD-UHFFFAOYSA-N
MW480.58 g/mol
LogP3.41
Rot. Bonds6

About 7-[(1-acetylpiperidin-4-yl)methylamino]-5,6-difluoro-2-[(4-hydroxycyclohexyl)sulfanylmethyl]-3H-quinazolin-4-one

7-[(1-acetylpiperidin-4-yl)methylamino]-5,6-difluoro-2-[(4-hydroxycyclohexyl)sulfanylmethyl]-3H-quinazolin-4-one (PubChem CID 138696351) has the molecular formula C23H30F2N4O3S and a molecular weight of 480.58 g/mol. Its IUPAC name is 7-[(1-acetylpiperidin-4-yl)methylamino]-5,6-difluoro-2-[(4-hydroxycyclohexyl)sulfanylmethyl]-3H-quinazolin-4-one.

Molecular Properties

Compound Name7-[(1-acetylpiperidin-4-yl)methylamino]-5,6-difluoro-2-[(4-hydroxycyclohexyl)sulfanylmethyl]-3H-quinazolin-4-one
PubChem CID138696351
Molecular FormulaC23H30F2N4O3S
Molecular Weight480.58 g/mol
Exact Mass480.20
IUPAC Name7-[(1-acetylpiperidin-4-yl)methylamino]-5,6-difluoro-2-[(4-hydroxycyclohexyl)sulfanylmethyl]-3H-quinazolin-4-one
SMILESCC(=O)N1CCC(CNc2cc3nc(CSC4CCC(O)CC4)[nH]c(=O)c3c(F)c2F)CC1
InChIInChI=1S/C23H30F2N4O3S/c1-13(30)29-8-6-14(7-9-29)11-26-18-10-17-20(22(25)21(18)24)23(32)28-19(27-17)12-33-16-4-2-15(31)3-5-16/h10,14-16,26,31H,2-9,11-12H2,1H3,(H,27,28,32)
InChIKeyNCHMXPYKLYCMGD-UHFFFAOYSA-N
XLogP3.41
TPSA98.32 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500480.58
LogP ≤ 53.41
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 7-[(1-acetylpiperidin-4-yl)methylamino]-5,6-difluoro-2-[(4-hydroxycyclohexyl)sulfanylmethyl]-3H-quinazolin-4-one?
The IUPAC name of 7-[(1-acetylpiperidin-4-yl)methylamino]-5,6-difluoro-2-[(4-hydroxycyclohexyl)sulfanylmethyl]-3H-quinazolin-4-one (CID 138696351) is 7-[(1-acetylpiperidin-4-yl)methylamino]-5,6-difluoro-2-[(4-hydroxycyclohexyl)sulfanylmethyl]-3H-quinazolin-4-one.
What is the SMILES notation for 7-[(1-acetylpiperidin-4-yl)methylamino]-5,6-difluoro-2-[(4-hydroxycyclohexyl)sulfanylmethyl]-3H-quinazolin-4-one?
The canonical SMILES for 7-[(1-acetylpiperidin-4-yl)methylamino]-5,6-difluoro-2-[(4-hydroxycyclohexyl)sulfanylmethyl]-3H-quinazolin-4-one is CC(=O)N1CCC(CNc2cc3nc(CSC4CCC(O)CC4)[nH]c(=O)c3c(F)c2F)CC1.
What is the InChIKey of 7-[(1-acetylpiperidin-4-yl)methylamino]-5,6-difluoro-2-[(4-hydroxycyclohexyl)sulfanylmethyl]-3H-quinazolin-4-one?
The InChIKey is NCHMXPYKLYCMGD-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H30F2N4O3S/c1-13(30)29-8-6-14(7-9-29)11-26-18-10-17-20(22(25)21(18)24)23(32)28-19(27-17)12-33-16-4-2-15(31)3-5-16/h10,14-16,26,31H,2-9,11-12H2,1H3,(H,27,28,32).
What are the key properties of 7-[(1-acetylpiperidin-4-yl)methylamino]-5,6-difluoro-2-[(4-hydroxycyclohexyl)sulfanylmethyl]-3H-quinazolin-4-one?
7-[(1-acetylpiperidin-4-yl)methylamino]-5,6-difluoro-2-[(4-hydroxycyclohexyl)sulfanylmethyl]-3H-quinazolin-4-one has a molecular weight of 480.58 g/mol, XLogP of 3.41, 6 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 7-[(1-acetylpiperidin-4-yl)methylamino]-5,6-difluoro-2-[(4-hydroxycyclohexyl)sulfanylmethyl]-3H-quinazolin-4-one is sourced from PubChem (CID 138696351), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).