N-(furan-2-ylmethyl)-4-[4-oxo-2-[2-oxo-2-(4-phenylpiperazin-1-yl)ethyl]sulfanylquinazolin-3-yl]butanamide

C29H31N5O4S — CID 6616251

IUPACN-(furan-2-ylmethyl)-4-[4-oxo-2-[2-oxo-2-(4-phenylpiperazin-1-yl)ethyl]sulfanylquinazolin-3-yl]butanamide
SMILESO=C(CCCn1c(SCC(=O)N2CCN(c3ccccc3)CC2)nc2ccccc2c1=O)NCc1ccco1
InChIInChI=1S/C29H31N5O4S/c35-26(30-20-23-10-7-19-38-23)13-6-14-34-28(37)24-11-4-5-12-25(24)31-29(34)39-21-27(36)33-17-15-32(16-18-33)22-8-2-1-3-9-22/h1-5,7-12,19H,6,13-18,20-21H2,(H,30,35)
InChIKeyWWTUJWLGJCNPAC-UHFFFAOYSA-N
MW545.67 g/mol
LogP3.53
Rot. Bonds10

About N-(furan-2-ylmethyl)-4-[4-oxo-2-[2-oxo-2-(4-phenylpiperazin-1-yl)ethyl]sulfanylquinazolin-3-yl]butanamide

N-(furan-2-ylmethyl)-4-[4-oxo-2-[2-oxo-2-(4-phenylpiperazin-1-yl)ethyl]sulfanylquinazolin-3-yl]butanamide (PubChem CID 6616251) has the molecular formula C29H31N5O4S and a molecular weight of 545.67 g/mol. Its IUPAC name is N-(furan-2-ylmethyl)-4-[4-oxo-2-[2-oxo-2-(4-phenylpiperazin-1-yl)ethyl]sulfanylquinazolin-3-yl]butanamide.

Molecular Properties

Compound NameN-(furan-2-ylmethyl)-4-[4-oxo-2-[2-oxo-2-(4-phenylpiperazin-1-yl)ethyl]sulfanylquinazolin-3-yl]butanamide
PubChem CID6616251
Molecular FormulaC29H31N5O4S
Molecular Weight545.67 g/mol
Exact Mass545.21
IUPAC NameN-(furan-2-ylmethyl)-4-[4-oxo-2-[2-oxo-2-(4-phenylpiperazin-1-yl)ethyl]sulfanylquinazolin-3-yl]butanamide
SMILESO=C(CCCn1c(SCC(=O)N2CCN(c3ccccc3)CC2)nc2ccccc2c1=O)NCc1ccco1
InChIInChI=1S/C29H31N5O4S/c35-26(30-20-23-10-7-19-38-23)13-6-14-34-28(37)24-11-4-5-12-25(24)31-29(34)39-21-27(36)33-17-15-32(16-18-33)22-8-2-1-3-9-22/h1-5,7-12,19H,6,13-18,20-21H2,(H,30,35)
InChIKeyWWTUJWLGJCNPAC-UHFFFAOYSA-N
XLogP3.53
TPSA100.68 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds10
Heavy Atoms39
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500545.67
LogP ≤ 53.53
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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Related Compounds

3-butyl-2-[2-oxo-2-(4-phenylpiperazin-1-yl)ethyl]sulfanylquinazolin-4-one
CID 4812097
2-[2-oxo-2-(4-phenylpiperazin-1-yl)ethyl]sulfanyl-3-propylquinazolin-4-one
CID 2481575
N-(furan-2-ylmethyl)-4-[2-[2-[(5-methyl-1H-pyrazol-3-yl)amino]-2-oxoethyl]sulfanyl-4-oxoquinazolin-3-yl]butanamide
CID 3243076
methyl 3-[2-[2-(furan-2-ylmethylamino)-2-oxoethyl]sulfanyl-4-oxoquinazolin-3-yl]propanoate
CID 7644654
2-[3-(3-ethoxypropyl)-4-oxoquinazolin-2-yl]sulfanyl-N-(furan-2-ylmethyl)acetamide
CID 2276278
N-(2-methoxyethyl)-2-[4-oxo-3-[3-oxo-3-(4-phenylpiperazin-1-yl)propyl]quinazolin-2-yl]sulfanylacetamide
CID 4569711
N-(1,3-benzodioxol-5-ylmethyl)-4-[6-[2-(furan-2-ylmethylamino)-2-oxoethyl]sulfanyl-8-oxo-[1,3]dioxolo[4,5-g]quinazolin-7-yl]butanamide
CID 46369926
3-(3-hydroxypropyl)-2-(2-oxo-2-pyrrolidin-1-ylethyl)sulfanylquinazolin-4-one
CID 18083124
3-(furan-2-ylmethyl)-6-methyl-2-[2-oxo-2-(4-phenylpiperazin-1-yl)ethyl]sulfanylthieno[2,3-d]pyrimidin-4-one
CID 135996184
N-(furan-2-ylmethyl)-2-[[8-oxo-7-[[4-(4-phenylpiperazine-1-carbonyl)phenyl]methyl]-[1,3]dioxolo[4,5-g]quinazolin-6-yl]sulfanyl]acetamide
CID 46370147
N-(furan-2-ylmethyl)-4-(4-oxo-1,2,3-benzotriazin-3-yl)butanamide
CID 5045478
N,3-bis(furan-2-ylmethyl)-4-oxo-2-(2-oxo-2-pyrrolidin-1-ylethyl)sulfanylquinazoline-7-carboxamide
CID 3244884

Frequently Asked Questions

What is the IUPAC name of N-(furan-2-ylmethyl)-4-[4-oxo-2-[2-oxo-2-(4-phenylpiperazin-1-yl)ethyl]sulfanylquinazolin-3-yl]butanamide?
The IUPAC name of N-(furan-2-ylmethyl)-4-[4-oxo-2-[2-oxo-2-(4-phenylpiperazin-1-yl)ethyl]sulfanylquinazolin-3-yl]butanamide (CID 6616251) is N-(furan-2-ylmethyl)-4-[4-oxo-2-[2-oxo-2-(4-phenylpiperazin-1-yl)ethyl]sulfanylquinazolin-3-yl]butanamide.
What is the SMILES notation for N-(furan-2-ylmethyl)-4-[4-oxo-2-[2-oxo-2-(4-phenylpiperazin-1-yl)ethyl]sulfanylquinazolin-3-yl]butanamide?
The canonical SMILES for N-(furan-2-ylmethyl)-4-[4-oxo-2-[2-oxo-2-(4-phenylpiperazin-1-yl)ethyl]sulfanylquinazolin-3-yl]butanamide is O=C(CCCn1c(SCC(=O)N2CCN(c3ccccc3)CC2)nc2ccccc2c1=O)NCc1ccco1.
What is the InChIKey of N-(furan-2-ylmethyl)-4-[4-oxo-2-[2-oxo-2-(4-phenylpiperazin-1-yl)ethyl]sulfanylquinazolin-3-yl]butanamide?
The InChIKey is WWTUJWLGJCNPAC-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H31N5O4S/c35-26(30-20-23-10-7-19-38-23)13-6-14-34-28(37)24-11-4-5-12-25(24)31-29(34)39-21-27(36)33-17-15-32(16-18-33)22-8-2-1-3-9-22/h1-5,7-12,19H,6,13-18,20-21H2,(H,30,35).
What are the key properties of N-(furan-2-ylmethyl)-4-[4-oxo-2-[2-oxo-2-(4-phenylpiperazin-1-yl)ethyl]sulfanylquinazolin-3-yl]butanamide?
N-(furan-2-ylmethyl)-4-[4-oxo-2-[2-oxo-2-(4-phenylpiperazin-1-yl)ethyl]sulfanylquinazolin-3-yl]butanamide has a molecular weight of 545.67 g/mol, XLogP of 3.53, 10 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N-(furan-2-ylmethyl)-4-[4-oxo-2-[2-oxo-2-(4-phenylpiperazin-1-yl)ethyl]sulfanylquinazolin-3-yl]butanamide is sourced from PubChem (CID 6616251), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).