N-(1-amino-4-methylpentan-2-yl)-3-[(4-oxo-3H-quinazolin-2-yl)methylsulfanyl]propanamide

C18H26N4O2S — CID 137122486

IUPACN-(1-amino-4-methylpentan-2-yl)-3-[(4-oxo-3H-quinazolin-2-yl)methylsulfanyl]propanamide
SMILESCC(C)CC(CN)NC(=O)CCSCc1nc2ccccc2c(=O)[nH]1
InChIInChI=1S/C18H26N4O2S/c1-12(2)9-13(10-19)20-17(23)7-8-25-11-16-21-15-6-4-3-5-14(15)18(24)22-16/h3-6,12-13H,7-11,19H2,1-2H3,(H,20,23)(H,21,22,24)
InChIKeyFACZFJFEKSINCC-UHFFFAOYSA-N
MW362.50 g/mol
LogP2.04
Rot. Bonds9

About N-(1-amino-4-methylpentan-2-yl)-3-[(4-oxo-3H-quinazolin-2-yl)methylsulfanyl]propanamide

N-(1-amino-4-methylpentan-2-yl)-3-[(4-oxo-3H-quinazolin-2-yl)methylsulfanyl]propanamide (PubChem CID 137122486) has the molecular formula C18H26N4O2S and a molecular weight of 362.50 g/mol. Its IUPAC name is N-(1-amino-4-methylpentan-2-yl)-3-[(4-oxo-3H-quinazolin-2-yl)methylsulfanyl]propanamide.

Molecular Properties

Compound NameN-(1-amino-4-methylpentan-2-yl)-3-[(4-oxo-3H-quinazolin-2-yl)methylsulfanyl]propanamide
PubChem CID137122486
Molecular FormulaC18H26N4O2S
Molecular Weight362.50 g/mol
Exact Mass362.18
IUPAC NameN-(1-amino-4-methylpentan-2-yl)-3-[(4-oxo-3H-quinazolin-2-yl)methylsulfanyl]propanamide
SMILESCC(C)CC(CN)NC(=O)CCSCc1nc2ccccc2c(=O)[nH]1
InChIInChI=1S/C18H26N4O2S/c1-12(2)9-13(10-19)20-17(23)7-8-25-11-16-21-15-6-4-3-5-14(15)18(24)22-16/h3-6,12-13H,7-11,19H2,1-2H3,(H,20,23)(H,21,22,24)
InChIKeyFACZFJFEKSINCC-UHFFFAOYSA-N
XLogP2.04
TPSA100.87 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500362.50
LogP ≤ 52.04
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

N-(3-aminopropyl)-3-[(4-oxo-3H-quinazolin-2-yl)methylsulfanyl]propanamide
CID 137052603
N-(4-aminobutyl)-3-[(4-oxo-3H-quinazolin-2-yl)methylsulfanyl]propanamide
CID 137159355
3-[3-[(4-oxo-3H-quinazolin-2-yl)methylsulfanyl]propanoylamino]propanoic acid
CID 136948101
N-[2-(aminomethyl)cyclopentyl]-3-[(4-oxo-3H-quinazolin-2-yl)methylsulfanyl]propanamide
CID 137077492
N-(2-amino-2-phenylethyl)-3-[(4-oxo-3H-quinazolin-2-yl)methylsulfanyl]propanamide;hydrochloride
CID 137163124
N-[2-(4-aminophenyl)ethyl]-3-[(4-oxo-3H-quinazolin-2-yl)methylsulfanyl]propanamide
CID 137119963
2-[methyl-[3-[(4-oxo-3H-quinazolin-2-yl)methylsulfanyl]propanoyl]amino]propanoic acid
CID 137012971
N-[(2S)-1-aminopropan-2-yl]-4-(4-oxo-3H-quinazolin-2-yl)butanamide
CID 137024790
2-[ethyl-[3-[(4-oxo-3H-quinazolin-2-yl)methylsulfanyl]propanoyl]amino]acetic acid
CID 137012964
N-[(1S)-1-(1H-benzimidazol-2-yl)ethyl]-3-(4-oxo-3H-quinazolin-2-yl)propanamide
CID 135711282
2-[[3-[4-[2-(methylamino)ethyl]piperidin-1-yl]-3-oxopropyl]sulfanylmethyl]-3H-quinazolin-4-one
CID 137152250
2-[(3-oxo-3-piperazin-1-ylpropyl)sulfanylmethyl]-3H-quinazolin-4-one
CID 137052586

Frequently Asked Questions

What is the IUPAC name of N-(1-amino-4-methylpentan-2-yl)-3-[(4-oxo-3H-quinazolin-2-yl)methylsulfanyl]propanamide?
The IUPAC name of N-(1-amino-4-methylpentan-2-yl)-3-[(4-oxo-3H-quinazolin-2-yl)methylsulfanyl]propanamide (CID 137122486) is N-(1-amino-4-methylpentan-2-yl)-3-[(4-oxo-3H-quinazolin-2-yl)methylsulfanyl]propanamide.
What is the SMILES notation for N-(1-amino-4-methylpentan-2-yl)-3-[(4-oxo-3H-quinazolin-2-yl)methylsulfanyl]propanamide?
The canonical SMILES for N-(1-amino-4-methylpentan-2-yl)-3-[(4-oxo-3H-quinazolin-2-yl)methylsulfanyl]propanamide is CC(C)CC(CN)NC(=O)CCSCc1nc2ccccc2c(=O)[nH]1.
What is the InChIKey of N-(1-amino-4-methylpentan-2-yl)-3-[(4-oxo-3H-quinazolin-2-yl)methylsulfanyl]propanamide?
The InChIKey is FACZFJFEKSINCC-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H26N4O2S/c1-12(2)9-13(10-19)20-17(23)7-8-25-11-16-21-15-6-4-3-5-14(15)18(24)22-16/h3-6,12-13H,7-11,19H2,1-2H3,(H,20,23)(H,21,22,24).
What are the key properties of N-(1-amino-4-methylpentan-2-yl)-3-[(4-oxo-3H-quinazolin-2-yl)methylsulfanyl]propanamide?
N-(1-amino-4-methylpentan-2-yl)-3-[(4-oxo-3H-quinazolin-2-yl)methylsulfanyl]propanamide has a molecular weight of 362.50 g/mol, XLogP of 2.04, 9 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-(1-amino-4-methylpentan-2-yl)-3-[(4-oxo-3H-quinazolin-2-yl)methylsulfanyl]propanamide is sourced from PubChem (CID 137122486), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).