1-[(2-bromo-1,3-thiazolidin-5-yl)methyl]-3-methyl-N-(1-methylcyclopropyl)-2,4-dioxo-4a,5,6,7,8,8a-hexahydroquinazoline-6-sulfonamide

C17H27BrN4O4S2 — CID 140835978

IUPAC1-[(2-bromo-1,3-thiazolidin-5-yl)methyl]-3-methyl-N-(1-methylcyclopropyl)-2,4-dioxo-4a,5,6,7,8,8a-hexahydroquinazoline-6-sulfonamide
SMILESCN1C(=O)C2CC(S(=O)(=O)NC3(C)CC3)CCC2N(CC2CNC(Br)S2)C1=O
InChIInChI=1S/C17H27BrN4O4S2/c1-17(5-6-17)20-28(25,26)11-3-4-13-12(7-11)14(23)21(2)16(24)22(13)9-10-8-19-15(18)27-10/h10-13,15,19-20H,3-9H2,1-2H3
InChIKeyTWMIWJMHTWRDQQ-UHFFFAOYSA-N
MW495.47 g/mol
LogP1.27
Rot. Bonds5

About 1-[(2-bromo-1,3-thiazolidin-5-yl)methyl]-3-methyl-N-(1-methylcyclopropyl)-2,4-dioxo-4a,5,6,7,8,8a-hexahydroquinazoline-6-sulfonamide

1-[(2-bromo-1,3-thiazolidin-5-yl)methyl]-3-methyl-N-(1-methylcyclopropyl)-2,4-dioxo-4a,5,6,7,8,8a-hexahydroquinazoline-6-sulfonamide (PubChem CID 140835978) has the molecular formula C17H27BrN4O4S2 and a molecular weight of 495.47 g/mol. Its IUPAC name is 1-[(2-bromo-1,3-thiazolidin-5-yl)methyl]-3-methyl-N-(1-methylcyclopropyl)-2,4-dioxo-4a,5,6,7,8,8a-hexahydroquinazoline-6-sulfonamide.

Molecular Properties

Compound Name1-[(2-bromo-1,3-thiazolidin-5-yl)methyl]-3-methyl-N-(1-methylcyclopropyl)-2,4-dioxo-4a,5,6,7,8,8a-hexahydroquinazoline-6-sulfonamide
PubChem CID140835978
Molecular FormulaC17H27BrN4O4S2
Molecular Weight495.47 g/mol
Exact Mass494.07
IUPAC Name1-[(2-bromo-1,3-thiazolidin-5-yl)methyl]-3-methyl-N-(1-methylcyclopropyl)-2,4-dioxo-4a,5,6,7,8,8a-hexahydroquinazoline-6-sulfonamide
SMILESCN1C(=O)C2CC(S(=O)(=O)NC3(C)CC3)CCC2N(CC2CNC(Br)S2)C1=O
InChIInChI=1S/C17H27BrN4O4S2/c1-17(5-6-17)20-28(25,26)11-3-4-13-12(7-11)14(23)21(2)16(24)22(13)9-10-8-19-15(18)27-10/h10-13,15,19-20H,3-9H2,1-2H3
InChIKeyTWMIWJMHTWRDQQ-UHFFFAOYSA-N
XLogP1.27
TPSA98.82 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500495.47
LogP ≤ 51.27
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'alkyl_halide', 'substructure': 'N/A'}, {'alert_name': 'N-C-halo', 'substructure': 'N/A'}

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Related Compounds

3-methyl-1-[(2-methylcyclohexyl)methyl]-N-(1-methylcyclopropyl)-2,4-dioxo-4a,5,6,7,8,8a-hexahydroquinazoline-6-sulfonamide
CID 140835914
1,3-dimethyl-N-(1-methylcyclopropyl)-2,4-dioxo-4a,5,6,7,8,8a-hexahydroquinazoline-6-sulfonamide
CID 140835990
1-[(2,4-dimethyl-1,3-thiazolidin-5-yl)methyl]-N-(1-methylcyclopropyl)-3-[(2-methyl-1,3-thiazolidin-5-yl)methyl]-2,4-dioxo-4a,5,6,7,8,8a-hexahydroquinazoline-6-sulfonamide
CID 140835599
1-methyl-N-(1-methylcyclopropyl)-2,4-dioxo-3-[[(2R)-5-oxopyrrolidin-2-yl]methyl]-4a,5,6,7,8,8a-hexahydroquinazoline-6-sulfonamide
CID 140835579
N-(1-methylcyclopropyl)-1-[(1-methylpiperidin-4-yl)methyl]-3-[(1-methylpyrazolidin-4-yl)methyl]-2,4-dioxo-4a,5,6,7,8,8a-hexahydroquinazoline-6-sulfonamide
CID 140835848
1-methyl-N-(1-methylcyclopropyl)-3-[(5-methylpyrazolidin-3-yl)methyl]-2,4-dioxo-4a,5,6,7,8,8a-hexahydroquinazoline-6-sulfonamide
CID 140836045
3-[(2,5-dimethylpyrazolidin-3-yl)methyl]-1-methyl-N-(1-methylcyclopropyl)-2,4-dioxo-4a,5,6,7,8,8a-hexahydroquinazoline-6-sulfonamide
CID 140835785
N-(1-methylcyclopropyl)-3-[(3-methyl-1,2-oxazolidin-5-yl)methyl]-2,4-dioxo-1-[(5-oxopyrrolidin-2-yl)methyl]-4a,5,6,7,8,8a-hexahydroquinazoline-6-sulfonamide
CID 140836056
3-methyl-N-(1-methylcyclopropyl)-1-[(2-methylcyclopropyl)methyl]-2-oxo-3a,4,5,6,7,7a-hexahydrobenzimidazole-5-sulfonamide
CID 140884785
N-(1-methylcyclopropyl)-3-[(3-methyl-1,2-oxazolidin-5-yl)methyl]-1-[(1-methylpyrazolidin-4-yl)methyl]-2,4-dioxo-4a,5,6,7,8,8a-hexahydroquinazoline-6-sulfonamide
CID 140835933
1-methyl-N-(1-methylcyclopropyl)-2,4-dioxo-3-[(4-propan-2-ylthiadiazolidin-5-yl)methyl]-4a,5,6,7,8,8a-hexahydroquinazoline-6-sulfonamide
CID 140835528
1-methyl-N-(1-methylcyclopropyl)-2,4-dioxo-3-(2-oxo-2-pyrrolidin-1-ylethyl)-4a,5,6,7,8,8a-hexahydroquinazoline-6-sulfonamide
CID 140835658

Frequently Asked Questions

What is the IUPAC name of 1-[(2-bromo-1,3-thiazolidin-5-yl)methyl]-3-methyl-N-(1-methylcyclopropyl)-2,4-dioxo-4a,5,6,7,8,8a-hexahydroquinazoline-6-sulfonamide?
The IUPAC name of 1-[(2-bromo-1,3-thiazolidin-5-yl)methyl]-3-methyl-N-(1-methylcyclopropyl)-2,4-dioxo-4a,5,6,7,8,8a-hexahydroquinazoline-6-sulfonamide (CID 140835978) is 1-[(2-bromo-1,3-thiazolidin-5-yl)methyl]-3-methyl-N-(1-methylcyclopropyl)-2,4-dioxo-4a,5,6,7,8,8a-hexahydroquinazoline-6-sulfonamide.
What is the SMILES notation for 1-[(2-bromo-1,3-thiazolidin-5-yl)methyl]-3-methyl-N-(1-methylcyclopropyl)-2,4-dioxo-4a,5,6,7,8,8a-hexahydroquinazoline-6-sulfonamide?
The canonical SMILES for 1-[(2-bromo-1,3-thiazolidin-5-yl)methyl]-3-methyl-N-(1-methylcyclopropyl)-2,4-dioxo-4a,5,6,7,8,8a-hexahydroquinazoline-6-sulfonamide is CN1C(=O)C2CC(S(=O)(=O)NC3(C)CC3)CCC2N(CC2CNC(Br)S2)C1=O.
What is the InChIKey of 1-[(2-bromo-1,3-thiazolidin-5-yl)methyl]-3-methyl-N-(1-methylcyclopropyl)-2,4-dioxo-4a,5,6,7,8,8a-hexahydroquinazoline-6-sulfonamide?
The InChIKey is TWMIWJMHTWRDQQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H27BrN4O4S2/c1-17(5-6-17)20-28(25,26)11-3-4-13-12(7-11)14(23)21(2)16(24)22(13)9-10-8-19-15(18)27-10/h10-13,15,19-20H,3-9H2,1-2H3.
What are the key properties of 1-[(2-bromo-1,3-thiazolidin-5-yl)methyl]-3-methyl-N-(1-methylcyclopropyl)-2,4-dioxo-4a,5,6,7,8,8a-hexahydroquinazoline-6-sulfonamide?
1-[(2-bromo-1,3-thiazolidin-5-yl)methyl]-3-methyl-N-(1-methylcyclopropyl)-2,4-dioxo-4a,5,6,7,8,8a-hexahydroquinazoline-6-sulfonamide has a molecular weight of 495.47 g/mol, XLogP of 1.27, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(2-bromo-1,3-thiazolidin-5-yl)methyl]-3-methyl-N-(1-methylcyclopropyl)-2,4-dioxo-4a,5,6,7,8,8a-hexahydroquinazoline-6-sulfonamide is sourced from PubChem (CID 140835978), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).