N-(3-aminopropyl)-3-[(4-oxo-3H-quinazolin-2-yl)methylsulfanyl]propanamide

C15H20N4O2S — CID 137052603

IUPACN-(3-aminopropyl)-3-[(4-oxo-3H-quinazolin-2-yl)methylsulfanyl]propanamide
SMILESNCCCNC(=O)CCSCc1nc2ccccc2c(=O)[nH]1
InChIInChI=1S/C15H20N4O2S/c16-7-3-8-17-14(20)6-9-22-10-13-18-12-5-2-1-4-11(12)15(21)19-13/h1-2,4-5H,3,6-10,16H2,(H,17,20)(H,18,19,21)
InChIKeyBQRPZCOEMLGMPL-UHFFFAOYSA-N
MW320.42 g/mol
LogP1.01
Rot. Bonds8

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

N-(3-aminopropyl)-3-[(4-oxo-3H-quinazolin-2-yl)methylsulfanyl]propanamide (PubChem CID 137052603) has the molecular formula C15H20N4O2S and a molecular weight of 320.42 g/mol. Its IUPAC name is N-(3-aminopropyl)-3-[(4-oxo-3H-quinazolin-2-yl)methylsulfanyl]propanamide.

Molecular Properties

Compound NameN-(3-aminopropyl)-3-[(4-oxo-3H-quinazolin-2-yl)methylsulfanyl]propanamide
PubChem CID137052603
Molecular FormulaC15H20N4O2S
Molecular Weight320.42 g/mol
Exact Mass320.13
IUPAC NameN-(3-aminopropyl)-3-[(4-oxo-3H-quinazolin-2-yl)methylsulfanyl]propanamide
SMILESNCCCNC(=O)CCSCc1nc2ccccc2c(=O)[nH]1
InChIInChI=1S/C15H20N4O2S/c16-7-3-8-17-14(20)6-9-22-10-13-18-12-5-2-1-4-11(12)15(21)19-13/h1-2,4-5H,3,6-10,16H2,(H,17,20)(H,18,19,21)
InChIKeyBQRPZCOEMLGMPL-UHFFFAOYSA-N
XLogP1.01
TPSA100.87 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500320.42
LogP ≤ 51.01
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-(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-(4-aminophenyl)ethyl]-3-[(4-oxo-3H-quinazolin-2-yl)methylsulfanyl]propanamide
CID 137119963
N-(3-aminopropyl)-4-(4-oxo-3H-quinazolin-2-yl)butanamide;hydrochloride
CID 137098154
N-(2-amino-2-phenylethyl)-3-[(4-oxo-3H-quinazolin-2-yl)methylsulfanyl]propanamide;hydrochloride
CID 137163124
N-(1-amino-4-methylpentan-2-yl)-3-[(4-oxo-3H-quinazolin-2-yl)methylsulfanyl]propanamide
CID 137122486
N-[2-(aminomethyl)cyclopentyl]-3-[(4-oxo-3H-quinazolin-2-yl)methylsulfanyl]propanamide
CID 137077492
2-[(3-oxo-3-piperazin-1-ylpropyl)sulfanylmethyl]-3H-quinazolin-4-one
CID 137052586
3-(4-oxo-3H-quinazolin-2-yl)-N-(2-phenylethyl)propanamide
CID 135636453
2-[ethyl-[3-[(4-oxo-3H-quinazolin-2-yl)methylsulfanyl]propanoyl]amino]acetic acid
CID 137012964
2-[methyl-[3-[(4-oxo-3H-quinazolin-2-yl)methylsulfanyl]propanoyl]amino]propanoic acid
CID 137012971
N-(3-aminopropyl)-3-(pyridin-2-ylmethylsulfanyl)propanamide
CID 119408369

Frequently Asked Questions

What is the IUPAC name of N-(3-aminopropyl)-3-[(4-oxo-3H-quinazolin-2-yl)methylsulfanyl]propanamide?
The IUPAC name of N-(3-aminopropyl)-3-[(4-oxo-3H-quinazolin-2-yl)methylsulfanyl]propanamide (CID 137052603) is N-(3-aminopropyl)-3-[(4-oxo-3H-quinazolin-2-yl)methylsulfanyl]propanamide.
What is the SMILES notation for N-(3-aminopropyl)-3-[(4-oxo-3H-quinazolin-2-yl)methylsulfanyl]propanamide?
The canonical SMILES for N-(3-aminopropyl)-3-[(4-oxo-3H-quinazolin-2-yl)methylsulfanyl]propanamide is NCCCNC(=O)CCSCc1nc2ccccc2c(=O)[nH]1.
What is the InChIKey of N-(3-aminopropyl)-3-[(4-oxo-3H-quinazolin-2-yl)methylsulfanyl]propanamide?
The InChIKey is BQRPZCOEMLGMPL-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H20N4O2S/c16-7-3-8-17-14(20)6-9-22-10-13-18-12-5-2-1-4-11(12)15(21)19-13/h1-2,4-5H,3,6-10,16H2,(H,17,20)(H,18,19,21).
What are the key properties of N-(3-aminopropyl)-3-[(4-oxo-3H-quinazolin-2-yl)methylsulfanyl]propanamide?
N-(3-aminopropyl)-3-[(4-oxo-3H-quinazolin-2-yl)methylsulfanyl]propanamide has a molecular weight of 320.42 g/mol, XLogP of 1.01, 8 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-(3-aminopropyl)-3-[(4-oxo-3H-quinazolin-2-yl)methylsulfanyl]propanamide is sourced from PubChem (CID 137052603), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).