6-[2-[2-[bis(3-methylbutyl)amino]-2-oxoethyl]sulfanyl-4-oxoquinazolin-3-yl]hexanamide

C26H40N4O3S — CID 55427478

IUPAC6-[2-[2-[bis(3-methylbutyl)amino]-2-oxoethyl]sulfanyl-4-oxoquinazolin-3-yl]hexanamide
SMILESCC(C)CCN(CCC(C)C)C(=O)CSc1nc2ccccc2c(=O)n1CCCCCC(N)=O
InChIInChI=1S/C26H40N4O3S/c1-19(2)13-16-29(17-14-20(3)4)24(32)18-34-26-28-22-11-8-7-10-21(22)25(33)30(26)15-9-5-6-12-23(27)31/h7-8,10-11,19-20H,5-6,9,12-18H2,1-4H3,(H2,27,31)
InChIKeyJGOCRXGZLRWUSE-UHFFFAOYSA-N
MW488.70 g/mol
LogP4.46
Rot. Bonds15

About 6-[2-[2-[bis(3-methylbutyl)amino]-2-oxoethyl]sulfanyl-4-oxoquinazolin-3-yl]hexanamide

6-[2-[2-[bis(3-methylbutyl)amino]-2-oxoethyl]sulfanyl-4-oxoquinazolin-3-yl]hexanamide (PubChem CID 55427478) has the molecular formula C26H40N4O3S and a molecular weight of 488.70 g/mol. Its IUPAC name is 6-[2-[2-[bis(3-methylbutyl)amino]-2-oxoethyl]sulfanyl-4-oxoquinazolin-3-yl]hexanamide.

Molecular Properties

Compound Name6-[2-[2-[bis(3-methylbutyl)amino]-2-oxoethyl]sulfanyl-4-oxoquinazolin-3-yl]hexanamide
PubChem CID55427478
Molecular FormulaC26H40N4O3S
Molecular Weight488.70 g/mol
Exact Mass488.28
IUPAC Name6-[2-[2-[bis(3-methylbutyl)amino]-2-oxoethyl]sulfanyl-4-oxoquinazolin-3-yl]hexanamide
SMILESCC(C)CCN(CCC(C)C)C(=O)CSc1nc2ccccc2c(=O)n1CCCCCC(N)=O
InChIInChI=1S/C26H40N4O3S/c1-19(2)13-16-29(17-14-20(3)4)24(32)18-34-26-28-22-11-8-7-10-21(22)25(33)30(26)15-9-5-6-12-23(27)31/h7-8,10-11,19-20H,5-6,9,12-18H2,1-4H3,(H2,27,31)
InChIKeyJGOCRXGZLRWUSE-UHFFFAOYSA-N
XLogP4.46
TPSA98.29 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds15
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500488.70
LogP ≤ 54.46
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

N,N-diethyl-2-[3-(2-methylpropyl)-4-oxoquinazolin-2-yl]sulfanylacetamide
CID 1432178
tert-butyl 2-[3-(6-amino-6-oxohexyl)-4-oxoquinazolin-2-yl]sulfanylacetate
CID 55473137
2-(3-hexyl-4-oxoquinazolin-2-yl)sulfanylacetamide
CID 2595117
ethyl N-[2-[3-(7-methyloctyl)-4-oxoquinazolin-2-yl]sulfanylacetyl]carbamate
CID 18278755
3-(3-methylbutyl)-2-(2-methylprop-2-enylsulfanyl)quinazolin-4-one
CID 112777878
N,N-diethyl-2-[4-oxo-3-(2-phenylethyl)quinazolin-2-yl]sulfanylacetamide
CID 1155414
6-[2-[(4-fluorophenyl)methylsulfanyl]-4-oxoquinazolin-3-yl]hexanamide
CID 55473521
6-[2-[2-[5-(acetamidomethyl)thiophen-2-yl]-2-oxoethyl]sulfanyl-4-oxoquinazolin-3-yl]hexanamide
CID 55427480
tert-butyl 2-[3-(3-methylbutyl)-4-oxoquinazolin-2-yl]sulfanylacetate
CID 55311667
2-[4-oxo-3-(3-propan-2-yloxypropyl)quinazolin-2-yl]sulfanyl-N-phenyl-N-propan-2-ylacetamide
CID 16510530
N,N-bis(2-methylpropyl)-2-[4-oxo-3-(pyridin-3-ylmethyl)quinazolin-2-yl]sulfanylacetamide
CID 27734504
6-[2-[2-(4-nitroanilino)-2-oxoethyl]sulfanyl-4-oxoquinazolin-3-yl]hexanamide
CID 55427442

Frequently Asked Questions

What is the IUPAC name of 6-[2-[2-[bis(3-methylbutyl)amino]-2-oxoethyl]sulfanyl-4-oxoquinazolin-3-yl]hexanamide?
The IUPAC name of 6-[2-[2-[bis(3-methylbutyl)amino]-2-oxoethyl]sulfanyl-4-oxoquinazolin-3-yl]hexanamide (CID 55427478) is 6-[2-[2-[bis(3-methylbutyl)amino]-2-oxoethyl]sulfanyl-4-oxoquinazolin-3-yl]hexanamide.
What is the SMILES notation for 6-[2-[2-[bis(3-methylbutyl)amino]-2-oxoethyl]sulfanyl-4-oxoquinazolin-3-yl]hexanamide?
The canonical SMILES for 6-[2-[2-[bis(3-methylbutyl)amino]-2-oxoethyl]sulfanyl-4-oxoquinazolin-3-yl]hexanamide is CC(C)CCN(CCC(C)C)C(=O)CSc1nc2ccccc2c(=O)n1CCCCCC(N)=O.
What is the InChIKey of 6-[2-[2-[bis(3-methylbutyl)amino]-2-oxoethyl]sulfanyl-4-oxoquinazolin-3-yl]hexanamide?
The InChIKey is JGOCRXGZLRWUSE-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H40N4O3S/c1-19(2)13-16-29(17-14-20(3)4)24(32)18-34-26-28-22-11-8-7-10-21(22)25(33)30(26)15-9-5-6-12-23(27)31/h7-8,10-11,19-20H,5-6,9,12-18H2,1-4H3,(H2,27,31).
What are the key properties of 6-[2-[2-[bis(3-methylbutyl)amino]-2-oxoethyl]sulfanyl-4-oxoquinazolin-3-yl]hexanamide?
6-[2-[2-[bis(3-methylbutyl)amino]-2-oxoethyl]sulfanyl-4-oxoquinazolin-3-yl]hexanamide has a molecular weight of 488.70 g/mol, XLogP of 4.46, 15 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[2-[2-[bis(3-methylbutyl)amino]-2-oxoethyl]sulfanyl-4-oxoquinazolin-3-yl]hexanamide is sourced from PubChem (CID 55427478), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).