N-butan-2-yl-N-(1,1-dioxothiolan-3-yl)-2-[methyl-[(4-oxo-3H-quinazolin-2-yl)methyl]amino]acetamide

C20H28N4O4S — CID 135892985

IUPACN-butan-2-yl-N-(1,1-dioxothiolan-3-yl)-2-[methyl-[(4-oxo-3H-quinazolin-2-yl)methyl]amino]acetamide
SMILESCCC(C)N(C(=O)CN(C)Cc1nc2ccccc2c(=O)[nH]1)C1CCS(=O)(=O)C1
InChIInChI=1S/C20H28N4O4S/c1-4-14(2)24(15-9-10-29(27,28)13-15)19(25)12-23(3)11-18-21-17-8-6-5-7-16(17)20(26)22-18/h5-8,14-15H,4,9-13H2,1-3H3,(H,21,22,26)
InChIKeyDQDCCCMPOLCOQW-UHFFFAOYSA-N
MW420.54 g/mol
LogP1.17
Rot. Bonds7

About N-butan-2-yl-N-(1,1-dioxothiolan-3-yl)-2-[methyl-[(4-oxo-3H-quinazolin-2-yl)methyl]amino]acetamide

N-butan-2-yl-N-(1,1-dioxothiolan-3-yl)-2-[methyl-[(4-oxo-3H-quinazolin-2-yl)methyl]amino]acetamide (PubChem CID 135892985) has the molecular formula C20H28N4O4S and a molecular weight of 420.54 g/mol. Its IUPAC name is N-butan-2-yl-N-(1,1-dioxothiolan-3-yl)-2-[methyl-[(4-oxo-3H-quinazolin-2-yl)methyl]amino]acetamide.

Molecular Properties

Compound NameN-butan-2-yl-N-(1,1-dioxothiolan-3-yl)-2-[methyl-[(4-oxo-3H-quinazolin-2-yl)methyl]amino]acetamide
PubChem CID135892985
Molecular FormulaC20H28N4O4S
Molecular Weight420.54 g/mol
Exact Mass420.18
IUPAC NameN-butan-2-yl-N-(1,1-dioxothiolan-3-yl)-2-[methyl-[(4-oxo-3H-quinazolin-2-yl)methyl]amino]acetamide
SMILESCCC(C)N(C(=O)CN(C)Cc1nc2ccccc2c(=O)[nH]1)C1CCS(=O)(=O)C1
InChIInChI=1S/C20H28N4O4S/c1-4-14(2)24(15-9-10-29(27,28)13-15)19(25)12-23(3)11-18-21-17-8-6-5-7-16(17)20(26)22-18/h5-8,14-15H,4,9-13H2,1-3H3,(H,21,22,26)
InChIKeyDQDCCCMPOLCOQW-UHFFFAOYSA-N
XLogP1.17
TPSA103.44 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500420.54
LogP ≤ 51.17
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

N-[(1,1-dioxothiolan-3-yl)carbamoyl]-2-[methyl-[(4-oxo-3H-quinazolin-2-yl)methyl]amino]acetamide
CID 135665386
N-[(2S)-butan-2-yl]-N-[(3R)-1,1-dioxothiolan-3-yl]-2-(3-methyl-4-oxoquinazolin-2-yl)sulfanylacetamide
CID 25362484
N-cyclohexyl-2-[methyl-[(4-oxo-3H-quinazolin-2-yl)methyl]amino]-N-phenylacetamide
CID 135718611
N-[(2S)-butan-2-yl]-N-[(3R)-1,1-dioxothiolan-3-yl]-2-(4-oxo-1,2,3-benzotriazin-3-yl)acetamide
CID 34667968
N-[(2R)-butan-2-yl]-N-[(3S)-1,1-dioxothiolan-3-yl]-2-(4-oxo-1,2,3-benzotriazin-3-yl)acetamide
CID 34667973
N-butan-2-yl-2-fluoro-N-[(4-oxo-3H-quinazolin-2-yl)methyl]prop-2-enamide
CID 166417321
[2-[butan-2-yl-(1,1-dioxothiolan-3-yl)amino]-2-oxoethyl] 2-(4-fluorophenyl)quinoline-4-carboxylate
CID 16527493
N-butan-2-yl-N-(1,1-dioxothiolan-3-yl)-2-[3-(furan-2-ylmethyl)-4-oxoquinazolin-2-yl]sulfanylacetamide
CID 16510989
N-[(2R)-butan-2-yl]-N-[(3S)-1,1-dioxothiolan-3-yl]-2-(2-thiophen-2-ylquinazolin-4-yl)sulfanylacetamide
CID 40862404
2-[[methyl(3-methylbutyl)amino]methyl]-3H-quinazolin-4-one
CID 162424449
2-[[cycloheptyl(methyl)amino]methyl]-3H-quinazolin-4-one
CID 135850085
[2-[[(2S)-butan-2-yl]-[(3S)-1,1-dioxothiolan-3-yl]amino]-2-oxoethyl] 1H-indazole-3-carboxylate
CID 7956527

Frequently Asked Questions

What is the IUPAC name of N-butan-2-yl-N-(1,1-dioxothiolan-3-yl)-2-[methyl-[(4-oxo-3H-quinazolin-2-yl)methyl]amino]acetamide?
The IUPAC name of N-butan-2-yl-N-(1,1-dioxothiolan-3-yl)-2-[methyl-[(4-oxo-3H-quinazolin-2-yl)methyl]amino]acetamide (CID 135892985) is N-butan-2-yl-N-(1,1-dioxothiolan-3-yl)-2-[methyl-[(4-oxo-3H-quinazolin-2-yl)methyl]amino]acetamide.
What is the SMILES notation for N-butan-2-yl-N-(1,1-dioxothiolan-3-yl)-2-[methyl-[(4-oxo-3H-quinazolin-2-yl)methyl]amino]acetamide?
The canonical SMILES for N-butan-2-yl-N-(1,1-dioxothiolan-3-yl)-2-[methyl-[(4-oxo-3H-quinazolin-2-yl)methyl]amino]acetamide is CCC(C)N(C(=O)CN(C)Cc1nc2ccccc2c(=O)[nH]1)C1CCS(=O)(=O)C1.
What is the InChIKey of N-butan-2-yl-N-(1,1-dioxothiolan-3-yl)-2-[methyl-[(4-oxo-3H-quinazolin-2-yl)methyl]amino]acetamide?
The InChIKey is DQDCCCMPOLCOQW-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H28N4O4S/c1-4-14(2)24(15-9-10-29(27,28)13-15)19(25)12-23(3)11-18-21-17-8-6-5-7-16(17)20(26)22-18/h5-8,14-15H,4,9-13H2,1-3H3,(H,21,22,26).
What are the key properties of N-butan-2-yl-N-(1,1-dioxothiolan-3-yl)-2-[methyl-[(4-oxo-3H-quinazolin-2-yl)methyl]amino]acetamide?
N-butan-2-yl-N-(1,1-dioxothiolan-3-yl)-2-[methyl-[(4-oxo-3H-quinazolin-2-yl)methyl]amino]acetamide has a molecular weight of 420.54 g/mol, XLogP of 1.17, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-butan-2-yl-N-(1,1-dioxothiolan-3-yl)-2-[methyl-[(4-oxo-3H-quinazolin-2-yl)methyl]amino]acetamide is sourced from PubChem (CID 135892985), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).