methyl 1-[4-[(2-amino-1,3-thiazole-4-carbonyl)amino]cyclohexanecarbonyl]pyrrolidine-2-carboxylate

C17H24N4O4S — CID 169419896

IUPACmethyl 1-[4-[(2-amino-1,3-thiazole-4-carbonyl)amino]cyclohexanecarbonyl]pyrrolidine-2-carboxylate
SMILESCOC(=O)C1CCCN1C(=O)C1CCC(NC(=O)c2csc(N)n2)CC1
InChIInChI=1S/C17H24N4O4S/c1-25-16(24)13-3-2-8-21(13)15(23)10-4-6-11(7-5-10)19-14(22)12-9-26-17(18)20-12/h9-11,13H,2-8H2,1H3,(H2,18,20)(H,19,22)
InChIKeySLTPCHPRVIDBGV-UHFFFAOYSA-N
MW380.47 g/mol
LogP1.18
Rot. Bonds4

About methyl 1-[4-[(2-amino-1,3-thiazole-4-carbonyl)amino]cyclohexanecarbonyl]pyrrolidine-2-carboxylate

methyl 1-[4-[(2-amino-1,3-thiazole-4-carbonyl)amino]cyclohexanecarbonyl]pyrrolidine-2-carboxylate (PubChem CID 169419896) has the molecular formula C17H24N4O4S and a molecular weight of 380.47 g/mol. Its IUPAC name is methyl 1-[4-[(2-amino-1,3-thiazole-4-carbonyl)amino]cyclohexanecarbonyl]pyrrolidine-2-carboxylate.

Molecular Properties

Compound Namemethyl 1-[4-[(2-amino-1,3-thiazole-4-carbonyl)amino]cyclohexanecarbonyl]pyrrolidine-2-carboxylate
PubChem CID169419896
Molecular FormulaC17H24N4O4S
Molecular Weight380.47 g/mol
Exact Mass380.15
IUPAC Namemethyl 1-[4-[(2-amino-1,3-thiazole-4-carbonyl)amino]cyclohexanecarbonyl]pyrrolidine-2-carboxylate
SMILESCOC(=O)C1CCCN1C(=O)C1CCC(NC(=O)c2csc(N)n2)CC1
InChIInChI=1S/C17H24N4O4S/c1-25-16(24)13-3-2-8-21(13)15(23)10-4-6-11(7-5-10)19-14(22)12-9-26-17(18)20-12/h9-11,13H,2-8H2,1H3,(H2,18,20)(H,19,22)
InChIKeySLTPCHPRVIDBGV-UHFFFAOYSA-N
XLogP1.18
TPSA114.62 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500380.47
LogP ≤ 51.18
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Related Compounds

2-amino-N-cyclooctyl-1,3-thiazole-4-carboxamide
CID 55116012
methyl 1-[1-(cyclopropanecarbonyl)pyrrolidine-2-carbonyl]pyrrolidine-2-carboxylate
CID 43623815
methyl (2R)-1-(cyclopropanecarbonyl)piperidine-2-carboxylate
CID 79833593
2-amino-N-[1-(2-methoxyacetyl)piperidin-4-yl]-1,3-thiazole-4-carboxamide
CID 62786842
2-amino-N-(1-tert-butylpiperidin-4-yl)-1,3-thiazole-4-carboxamide
CID 62788760
methyl 1-(4-hydroxycyclohexanecarbonyl)pyrrolidine-2-carboxylate
CID 112531508
methyl (2R)-1-(cyclopentanecarbonyl)piperidine-2-carboxylate
CID 79833170
methyl 1-(2-acetamido-1,3-thiazole-4-carbonyl)pyrrolidine-2-carboxylate
CID 43623809
2-amino-N-(1-propylsulfonylpiperidin-4-yl)-1,3-thiazole-4-carboxamide
CID 62789252
(2S)-1-(2-amino-1,3-thiazole-4-carbonyl)pyrrolidine-2-carboxylic acid
CID 62787051
methyl (2S)-1-(azetidine-3-carbonyl)pyrrolidine-2-carboxylate
CID 174918587
[4-(2-amino-1,3-thiazole-4-carbonyl)piperazin-1-yl]-cyclopropylmethanone
CID 62787370

Frequently Asked Questions

What is the IUPAC name of methyl 1-[4-[(2-amino-1,3-thiazole-4-carbonyl)amino]cyclohexanecarbonyl]pyrrolidine-2-carboxylate?
The IUPAC name of methyl 1-[4-[(2-amino-1,3-thiazole-4-carbonyl)amino]cyclohexanecarbonyl]pyrrolidine-2-carboxylate (CID 169419896) is methyl 1-[4-[(2-amino-1,3-thiazole-4-carbonyl)amino]cyclohexanecarbonyl]pyrrolidine-2-carboxylate.
What is the SMILES notation for methyl 1-[4-[(2-amino-1,3-thiazole-4-carbonyl)amino]cyclohexanecarbonyl]pyrrolidine-2-carboxylate?
The canonical SMILES for methyl 1-[4-[(2-amino-1,3-thiazole-4-carbonyl)amino]cyclohexanecarbonyl]pyrrolidine-2-carboxylate is COC(=O)C1CCCN1C(=O)C1CCC(NC(=O)c2csc(N)n2)CC1.
What is the InChIKey of methyl 1-[4-[(2-amino-1,3-thiazole-4-carbonyl)amino]cyclohexanecarbonyl]pyrrolidine-2-carboxylate?
The InChIKey is SLTPCHPRVIDBGV-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H24N4O4S/c1-25-16(24)13-3-2-8-21(13)15(23)10-4-6-11(7-5-10)19-14(22)12-9-26-17(18)20-12/h9-11,13H,2-8H2,1H3,(H2,18,20)(H,19,22).
What are the key properties of methyl 1-[4-[(2-amino-1,3-thiazole-4-carbonyl)amino]cyclohexanecarbonyl]pyrrolidine-2-carboxylate?
methyl 1-[4-[(2-amino-1,3-thiazole-4-carbonyl)amino]cyclohexanecarbonyl]pyrrolidine-2-carboxylate has a molecular weight of 380.47 g/mol, XLogP of 1.18, 4 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 1-[4-[(2-amino-1,3-thiazole-4-carbonyl)amino]cyclohexanecarbonyl]pyrrolidine-2-carboxylate is sourced from PubChem (CID 169419896), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).