(2S)-2-(2,4-dioxo-1H-quinazolin-3-yl)-4-methylsulfanyl-N-(4-pyridin-3-yl-1,3-thiazol-2-yl)butanamide

C21H19N5O3S2 — CID 125433891

IUPAC(2S)-2-(2,4-dioxo-1H-quinazolin-3-yl)-4-methylsulfanyl-N-(4-pyridin-3-yl-1,3-thiazol-2-yl)butanamide
SMILESCSCC[C@@H](C(=O)Nc1nc(-c2cccnc2)cs1)n1c(=O)[nH]c2ccccc2c1=O
InChIInChI=1S/C21H19N5O3S2/c1-30-10-8-17(26-19(28)14-6-2-3-7-15(14)24-21(26)29)18(27)25-20-23-16(12-31-20)13-5-4-9-22-11-13/h2-7,9,11-12,17H,8,10H2,1H3,(H,24,29)(H,23,25,27)/t17-/m0/s1
InChIKeyXOYOWAWUCGQEIR-KRWDZBQOSA-N
MW453.55 g/mol
LogP3.14
Rot. Bonds7

About (2S)-2-(2,4-dioxo-1H-quinazolin-3-yl)-4-methylsulfanyl-N-(4-pyridin-3-yl-1,3-thiazol-2-yl)butanamide

(2S)-2-(2,4-dioxo-1H-quinazolin-3-yl)-4-methylsulfanyl-N-(4-pyridin-3-yl-1,3-thiazol-2-yl)butanamide (PubChem CID 125433891) has the molecular formula C21H19N5O3S2 and a molecular weight of 453.55 g/mol. Its IUPAC name is (2S)-2-(2,4-dioxo-1H-quinazolin-3-yl)-4-methylsulfanyl-N-(4-pyridin-3-yl-1,3-thiazol-2-yl)butanamide.

Molecular Properties

Compound Name(2S)-2-(2,4-dioxo-1H-quinazolin-3-yl)-4-methylsulfanyl-N-(4-pyridin-3-yl-1,3-thiazol-2-yl)butanamide
PubChem CID125433891
Molecular FormulaC21H19N5O3S2
Molecular Weight453.55 g/mol
Exact Mass453.09
IUPAC Name(2S)-2-(2,4-dioxo-1H-quinazolin-3-yl)-4-methylsulfanyl-N-(4-pyridin-3-yl-1,3-thiazol-2-yl)butanamide
SMILESCSCC[C@@H](C(=O)Nc1nc(-c2cccnc2)cs1)n1c(=O)[nH]c2ccccc2c1=O
InChIInChI=1S/C21H19N5O3S2/c1-30-10-8-17(26-19(28)14-6-2-3-7-15(14)24-21(26)29)18(27)25-20-23-16(12-31-20)13-5-4-9-22-11-13/h2-7,9,11-12,17H,8,10H2,1H3,(H,24,29)(H,23,25,27)/t17-/m0/s1
InChIKeyXOYOWAWUCGQEIR-KRWDZBQOSA-N
XLogP3.14
TPSA109.74 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500453.55
LogP ≤ 53.14
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

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Related Compounds

(2S)-2-(2,4-dioxo-1H-quinazolin-3-yl)-4-methylsulfanyl-N-propan-2-ylbutanamide
CID 125430947
2-[[2-(2,4-dioxo-1H-quinazolin-3-yl)-4-methylsulfanylbutanoyl]amino]-3-(1H-indol-3-yl)propanoic acid
CID 4836744
(2S)-2-acetamido-N-[4-(2-methyl-1H-indol-3-yl)-1,3-thiazol-2-yl]-4-methylsulfanylbutanamide
CID 46969745
N-(1,3-benzothiazol-2-yl)-2-(2,4-dioxo-1H-quinazolin-3-yl)butanamide
CID 4904222
(2R)-2-(1,3-dioxoisoindol-2-yl)-4-methylsulfanyl-N-(4-methyl-1,3-thiazol-2-yl)butanamide
CID 2679372
2-tert-butylsulfanyl-N-(4-pyridin-3-yl-1,3-thiazol-2-yl)acetamide
CID 35874851
(2R)-N-(4-phenyl-1,3-thiazol-2-yl)-2-(5H-[1,2,4]triazino[5,6-b]indol-3-ylsulfanyl)butanamide
CID 6403704
(1S,5R)-6,6-dimethyl-N-(4-pyridin-3-yl-1,3-thiazol-2-yl)-3-azabicyclo[3.1.0]hexane-3-carboxamide
CID 97090370
2-imidazol-1-yl-N-(4-pyridin-3-yl-1,3-thiazol-2-yl)propanamide
CID 71685846
2-hydroxy-N-[4-methylsulfanyl-1-oxo-1-[(4-phenyl-1,3-thiazol-2-yl)amino]butan-2-yl]benzamide
CID 175350805
4-[[4-methylsulfanyl-1-oxo-1-[(4-phenyl-1,3-thiazol-2-yl)amino]butan-2-yl]carbamoyl]benzoic acid
CID 139371490
2-(1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl)-N-[4-(4-methylphenyl)-1,3-thiazol-2-yl]-4-methylsulfanylbutanamide
CID 24509116

Frequently Asked Questions

What is the IUPAC name of (2S)-2-(2,4-dioxo-1H-quinazolin-3-yl)-4-methylsulfanyl-N-(4-pyridin-3-yl-1,3-thiazol-2-yl)butanamide?
The IUPAC name of (2S)-2-(2,4-dioxo-1H-quinazolin-3-yl)-4-methylsulfanyl-N-(4-pyridin-3-yl-1,3-thiazol-2-yl)butanamide (CID 125433891) is (2S)-2-(2,4-dioxo-1H-quinazolin-3-yl)-4-methylsulfanyl-N-(4-pyridin-3-yl-1,3-thiazol-2-yl)butanamide.
What is the SMILES notation for (2S)-2-(2,4-dioxo-1H-quinazolin-3-yl)-4-methylsulfanyl-N-(4-pyridin-3-yl-1,3-thiazol-2-yl)butanamide?
The canonical SMILES for (2S)-2-(2,4-dioxo-1H-quinazolin-3-yl)-4-methylsulfanyl-N-(4-pyridin-3-yl-1,3-thiazol-2-yl)butanamide is CSCC[C@@H](C(=O)Nc1nc(-c2cccnc2)cs1)n1c(=O)[nH]c2ccccc2c1=O.
What is the InChIKey of (2S)-2-(2,4-dioxo-1H-quinazolin-3-yl)-4-methylsulfanyl-N-(4-pyridin-3-yl-1,3-thiazol-2-yl)butanamide?
The InChIKey is XOYOWAWUCGQEIR-KRWDZBQOSA-N. The full InChI is InChI=1S/C21H19N5O3S2/c1-30-10-8-17(26-19(28)14-6-2-3-7-15(14)24-21(26)29)18(27)25-20-23-16(12-31-20)13-5-4-9-22-11-13/h2-7,9,11-12,17H,8,10H2,1H3,(H,24,29)(H,23,25,27)/t17-/m0/s1.
What are the key properties of (2S)-2-(2,4-dioxo-1H-quinazolin-3-yl)-4-methylsulfanyl-N-(4-pyridin-3-yl-1,3-thiazol-2-yl)butanamide?
(2S)-2-(2,4-dioxo-1H-quinazolin-3-yl)-4-methylsulfanyl-N-(4-pyridin-3-yl-1,3-thiazol-2-yl)butanamide has a molecular weight of 453.55 g/mol, XLogP of 3.14, 7 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-(2,4-dioxo-1H-quinazolin-3-yl)-4-methylsulfanyl-N-(4-pyridin-3-yl-1,3-thiazol-2-yl)butanamide is sourced from PubChem (CID 125433891), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).