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

C18H24N4O2S — CID 137077492

IUPACN-[2-(aminomethyl)cyclopentyl]-3-[(4-oxo-3H-quinazolin-2-yl)methylsulfanyl]propanamide
SMILESNCC1CCCC1NC(=O)CCSCc1nc2ccccc2c(=O)[nH]1
InChIInChI=1S/C18H24N4O2S/c19-10-12-4-3-7-14(12)21-17(23)8-9-25-11-16-20-15-6-2-1-5-13(15)18(24)22-16/h1-2,5-6,12,14H,3-4,7-11,19H2,(H,21,23)(H,20,22,24)
InChIKeyDFPNUOMNKVCLTB-UHFFFAOYSA-N
MW360.48 g/mol
LogP1.79
Rot. Bonds7

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

N-[2-(aminomethyl)cyclopentyl]-3-[(4-oxo-3H-quinazolin-2-yl)methylsulfanyl]propanamide (PubChem CID 137077492) has the molecular formula C18H24N4O2S and a molecular weight of 360.48 g/mol. Its IUPAC name is N-[2-(aminomethyl)cyclopentyl]-3-[(4-oxo-3H-quinazolin-2-yl)methylsulfanyl]propanamide.

Molecular Properties

Compound NameN-[2-(aminomethyl)cyclopentyl]-3-[(4-oxo-3H-quinazolin-2-yl)methylsulfanyl]propanamide
PubChem CID137077492
Molecular FormulaC18H24N4O2S
Molecular Weight360.48 g/mol
Exact Mass360.16
IUPAC NameN-[2-(aminomethyl)cyclopentyl]-3-[(4-oxo-3H-quinazolin-2-yl)methylsulfanyl]propanamide
SMILESNCC1CCCC1NC(=O)CCSCc1nc2ccccc2c(=O)[nH]1
InChIInChI=1S/C18H24N4O2S/c19-10-12-4-3-7-14(12)21-17(23)8-9-25-11-16-20-15-6-2-1-5-13(15)18(24)22-16/h1-2,5-6,12,14H,3-4,7-11,19H2,(H,21,23)(H,20,22,24)
InChIKeyDFPNUOMNKVCLTB-UHFFFAOYSA-N
XLogP1.79
TPSA100.87 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500360.48
LogP ≤ 51.79
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-(1-amino-4-methylpentan-2-yl)-3-[(4-oxo-3H-quinazolin-2-yl)methylsulfanyl]propanamide
CID 137122486
N-(2-amino-2-phenylethyl)-3-[(4-oxo-3H-quinazolin-2-yl)methylsulfanyl]propanamide;hydrochloride
CID 137163124
N-[(1S,2R,3R)-2,3-dimethylcyclohexyl]-4-(4-oxo-3H-quinazolin-2-yl)butanamide
CID 135904863
N-[2-(4-aminophenyl)ethyl]-3-[(4-oxo-3H-quinazolin-2-yl)methylsulfanyl]propanamide
CID 137119963
2-[(3-oxo-3-piperazin-1-ylpropyl)sulfanylmethyl]-3H-quinazolin-4-one
CID 137052586
2-[[3-[3-(aminomethyl)-3-methylpyrrolidin-1-yl]-3-oxopropyl]sulfanylmethyl]-3H-quinazolin-4-one
CID 137161907
2-[[3-[4-(methylaminomethyl)piperidin-1-yl]-3-oxopropyl]sulfanylmethyl]-3H-quinazolin-4-one;hydrochloride
CID 137119950
2-[[3-[4-[2-(methylamino)ethyl]piperidin-1-yl]-3-oxopropyl]sulfanylmethyl]-3H-quinazolin-4-one
CID 137152250
2-[[3-[3-(methylaminomethyl)pyrrolidin-1-yl]-3-oxopropyl]sulfanylmethyl]-3H-quinazolin-4-one;hydrochloride
CID 137119940

Frequently Asked Questions

What is the IUPAC name of N-[2-(aminomethyl)cyclopentyl]-3-[(4-oxo-3H-quinazolin-2-yl)methylsulfanyl]propanamide?
The IUPAC name of N-[2-(aminomethyl)cyclopentyl]-3-[(4-oxo-3H-quinazolin-2-yl)methylsulfanyl]propanamide (CID 137077492) is N-[2-(aminomethyl)cyclopentyl]-3-[(4-oxo-3H-quinazolin-2-yl)methylsulfanyl]propanamide.
What is the SMILES notation for N-[2-(aminomethyl)cyclopentyl]-3-[(4-oxo-3H-quinazolin-2-yl)methylsulfanyl]propanamide?
The canonical SMILES for N-[2-(aminomethyl)cyclopentyl]-3-[(4-oxo-3H-quinazolin-2-yl)methylsulfanyl]propanamide is NCC1CCCC1NC(=O)CCSCc1nc2ccccc2c(=O)[nH]1.
What is the InChIKey of N-[2-(aminomethyl)cyclopentyl]-3-[(4-oxo-3H-quinazolin-2-yl)methylsulfanyl]propanamide?
The InChIKey is DFPNUOMNKVCLTB-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H24N4O2S/c19-10-12-4-3-7-14(12)21-17(23)8-9-25-11-16-20-15-6-2-1-5-13(15)18(24)22-16/h1-2,5-6,12,14H,3-4,7-11,19H2,(H,21,23)(H,20,22,24).
What are the key properties of N-[2-(aminomethyl)cyclopentyl]-3-[(4-oxo-3H-quinazolin-2-yl)methylsulfanyl]propanamide?
N-[2-(aminomethyl)cyclopentyl]-3-[(4-oxo-3H-quinazolin-2-yl)methylsulfanyl]propanamide has a molecular weight of 360.48 g/mol, XLogP of 1.79, 7 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-(aminomethyl)cyclopentyl]-3-[(4-oxo-3H-quinazolin-2-yl)methylsulfanyl]propanamide is sourced from PubChem (CID 137077492), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).