N-hexyl-4-[(4-oxo-5,6,7,8-tetrahydro-3H-quinazolin-2-yl)sulfanyl]butanamide

C18H29N3O2S — CID 159659028

IUPACN-hexyl-4-[(4-oxo-5,6,7,8-tetrahydro-3H-quinazolin-2-yl)sulfanyl]butanamide
SMILESCCCCCCNC(=O)CCCSc1nc2c(c(=O)[nH]1)CCCC2
InChIInChI=1S/C18H29N3O2S/c1-2-3-4-7-12-19-16(22)11-8-13-24-18-20-15-10-6-5-9-14(15)17(23)21-18/h2-13H2,1H3,(H,19,22)(H,20,21,23)
InChIKeyHMDYLISESBKJCU-UHFFFAOYSA-N
MW351.52 g/mol
LogP3.22
Rot. Bonds10

About N-hexyl-4-[(4-oxo-5,6,7,8-tetrahydro-3H-quinazolin-2-yl)sulfanyl]butanamide

N-hexyl-4-[(4-oxo-5,6,7,8-tetrahydro-3H-quinazolin-2-yl)sulfanyl]butanamide (PubChem CID 159659028) has the molecular formula C18H29N3O2S and a molecular weight of 351.52 g/mol. Its IUPAC name is N-hexyl-4-[(4-oxo-5,6,7,8-tetrahydro-3H-quinazolin-2-yl)sulfanyl]butanamide.

Molecular Properties

Compound NameN-hexyl-4-[(4-oxo-5,6,7,8-tetrahydro-3H-quinazolin-2-yl)sulfanyl]butanamide
PubChem CID159659028
Molecular FormulaC18H29N3O2S
Molecular Weight351.52 g/mol
Exact Mass351.20
IUPAC NameN-hexyl-4-[(4-oxo-5,6,7,8-tetrahydro-3H-quinazolin-2-yl)sulfanyl]butanamide
SMILESCCCCCCNC(=O)CCCSc1nc2c(c(=O)[nH]1)CCCC2
InChIInChI=1S/C18H29N3O2S/c1-2-3-4-7-12-19-16(22)11-8-13-24-18-20-15-10-6-5-9-14(15)17(23)21-18/h2-13H2,1H3,(H,19,22)(H,20,21,23)
InChIKeyHMDYLISESBKJCU-UHFFFAOYSA-N
XLogP3.22
TPSA74.85 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds10
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500351.52
LogP ≤ 53.22
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of N-hexyl-4-[(4-oxo-5,6,7,8-tetrahydro-3H-quinazolin-2-yl)sulfanyl]butanamide?
The IUPAC name of N-hexyl-4-[(4-oxo-5,6,7,8-tetrahydro-3H-quinazolin-2-yl)sulfanyl]butanamide (CID 159659028) is N-hexyl-4-[(4-oxo-5,6,7,8-tetrahydro-3H-quinazolin-2-yl)sulfanyl]butanamide.
What is the SMILES notation for N-hexyl-4-[(4-oxo-5,6,7,8-tetrahydro-3H-quinazolin-2-yl)sulfanyl]butanamide?
The canonical SMILES for N-hexyl-4-[(4-oxo-5,6,7,8-tetrahydro-3H-quinazolin-2-yl)sulfanyl]butanamide is CCCCCCNC(=O)CCCSc1nc2c(c(=O)[nH]1)CCCC2.
What is the InChIKey of N-hexyl-4-[(4-oxo-5,6,7,8-tetrahydro-3H-quinazolin-2-yl)sulfanyl]butanamide?
The InChIKey is HMDYLISESBKJCU-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H29N3O2S/c1-2-3-4-7-12-19-16(22)11-8-13-24-18-20-15-10-6-5-9-14(15)17(23)21-18/h2-13H2,1H3,(H,19,22)(H,20,21,23).
What are the key properties of N-hexyl-4-[(4-oxo-5,6,7,8-tetrahydro-3H-quinazolin-2-yl)sulfanyl]butanamide?
N-hexyl-4-[(4-oxo-5,6,7,8-tetrahydro-3H-quinazolin-2-yl)sulfanyl]butanamide has a molecular weight of 351.52 g/mol, XLogP of 3.22, 10 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-hexyl-4-[(4-oxo-5,6,7,8-tetrahydro-3H-quinazolin-2-yl)sulfanyl]butanamide is sourced from PubChem (CID 159659028), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).