cis-methyl (1R,2S)-2-[[2-(furan-2-yl)-1,3-thiazol-4-yl]methylamino]cycloheptane-1-carboxylate

C17H22N2O3S — CID 97307342

IUPACcis-methyl (1R,2S)-2-[[2-(furan-2-yl)-1,3-thiazol-4-yl]methylamino]cycloheptane-1-carboxylate
SMILESCOC(=O)[C@@H]1CCCCC[C@@H]1NCc1csc(-c2ccco2)n1
InChIInChI=1S/C17H22N2O3S/c1-21-17(20)13-6-3-2-4-7-14(13)18-10-12-11-23-16(19-12)15-8-5-9-22-15/h5,8-9,11,13-14,18H,2-4,6-7,10H2,1H3/t13-,14+/m1/s1
InChIKeyPDQMTQIEDIPERQ-KGLIPLIRSA-N
MW334.44 g/mol
LogP3.61
Rot. Bonds5

About cis-methyl (1R,2S)-2-[[2-(furan-2-yl)-1,3-thiazol-4-yl]methylamino]cycloheptane-1-carboxylate

cis-methyl (1R,2S)-2-[[2-(furan-2-yl)-1,3-thiazol-4-yl]methylamino]cycloheptane-1-carboxylate (PubChem CID 97307342) has the molecular formula C17H22N2O3S and a molecular weight of 334.44 g/mol. Its IUPAC name is cis-methyl (1R,2S)-2-[[2-(furan-2-yl)-1,3-thiazol-4-yl]methylamino]cycloheptane-1-carboxylate.

Molecular Properties

Compound Namecis-methyl (1R,2S)-2-[[2-(furan-2-yl)-1,3-thiazol-4-yl]methylamino]cycloheptane-1-carboxylate
PubChem CID97307342
Molecular FormulaC17H22N2O3S
Molecular Weight334.44 g/mol
Exact Mass334.14
IUPAC Namecis-methyl (1R,2S)-2-[[2-(furan-2-yl)-1,3-thiazol-4-yl]methylamino]cycloheptane-1-carboxylate
SMILESCOC(=O)[C@@H]1CCCCC[C@@H]1NCc1csc(-c2ccco2)n1
InChIInChI=1S/C17H22N2O3S/c1-21-17(20)13-6-3-2-4-7-14(13)18-10-12-11-23-16(19-12)15-8-5-9-22-15/h5,8-9,11,13-14,18H,2-4,6-7,10H2,1H3/t13-,14+/m1/s1
InChIKeyPDQMTQIEDIPERQ-KGLIPLIRSA-N
XLogP3.61
TPSA64.36 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500334.44
LogP ≤ 53.61
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze cis-methyl (1R,2S)-2-[[2-(furan-2-yl)-1,3-thiazol-4-yl]methylamino]cycloheptane-1-carboxylate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

2-[2-(furan-2-yl)-1,3-thiazol-4-yl]-N-(2-methylcyclohexyl)acetamide
CID 46578282
methyl 1-[[2-(furan-2-yl)-1,3-thiazol-4-yl]methyl]piperidine-4-carboxylate
CID 60714594
1-cyclopropyl-N-[[2-(furan-2-yl)-1,3-thiazol-4-yl]methyl]methanamine
CID 115593190
4,4-difluoro-N-[[2-(furan-2-yl)-1,3-thiazol-4-yl]methyl]cyclohexane-1-carboxamide
CID 122156451
N-[[2-(furan-2-yl)-1,3-thiazol-4-yl]methyl]piperidine-4-carboxamide
CID 119340800
3-[[2-(furan-2-yl)-1,3-thiazol-4-yl]methyl]-1-[(2-hydroxycyclopentyl)methyl]-1-methylurea
CID 109398881
2-[2-(furan-2-yl)-1,3-thiazol-4-yl]acetohydrazide
CID 43132204
2-[[2-(furan-2-yl)-1,3-thiazol-4-yl]methylamino]-2-methylpentanoic acid
CID 43619497
2-[2-(furan-2-yl)-1,3-thiazol-4-yl]acetic acid
CID 7176378
2-(furan-2-yl)-4-[(4-methoxypiperidin-1-yl)methyl]-1,3-thiazole
CID 134033891
trans-methyl (1R,2R)-2-[(5-cyclopropyl-1,2,4-oxadiazol-3-yl)methylamino]cycloheptane-1-carboxylate
CID 99716354
(2R)-2-[[2-(furan-2-yl)-1,3-thiazol-4-yl]methylamino]-3-phenylpropanoic acid
CID 99779339

Frequently Asked Questions

What is the IUPAC name of cis-methyl (1R,2S)-2-[[2-(furan-2-yl)-1,3-thiazol-4-yl]methylamino]cycloheptane-1-carboxylate?
The IUPAC name of cis-methyl (1R,2S)-2-[[2-(furan-2-yl)-1,3-thiazol-4-yl]methylamino]cycloheptane-1-carboxylate (CID 97307342) is cis-methyl (1R,2S)-2-[[2-(furan-2-yl)-1,3-thiazol-4-yl]methylamino]cycloheptane-1-carboxylate.
What is the SMILES notation for cis-methyl (1R,2S)-2-[[2-(furan-2-yl)-1,3-thiazol-4-yl]methylamino]cycloheptane-1-carboxylate?
The canonical SMILES for cis-methyl (1R,2S)-2-[[2-(furan-2-yl)-1,3-thiazol-4-yl]methylamino]cycloheptane-1-carboxylate is COC(=O)[C@@H]1CCCCC[C@@H]1NCc1csc(-c2ccco2)n1.
What is the InChIKey of cis-methyl (1R,2S)-2-[[2-(furan-2-yl)-1,3-thiazol-4-yl]methylamino]cycloheptane-1-carboxylate?
The InChIKey is PDQMTQIEDIPERQ-KGLIPLIRSA-N. The full InChI is InChI=1S/C17H22N2O3S/c1-21-17(20)13-6-3-2-4-7-14(13)18-10-12-11-23-16(19-12)15-8-5-9-22-15/h5,8-9,11,13-14,18H,2-4,6-7,10H2,1H3/t13-,14+/m1/s1.
What are the key properties of cis-methyl (1R,2S)-2-[[2-(furan-2-yl)-1,3-thiazol-4-yl]methylamino]cycloheptane-1-carboxylate?
cis-methyl (1R,2S)-2-[[2-(furan-2-yl)-1,3-thiazol-4-yl]methylamino]cycloheptane-1-carboxylate has a molecular weight of 334.44 g/mol, XLogP of 3.61, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for cis-methyl (1R,2S)-2-[[2-(furan-2-yl)-1,3-thiazol-4-yl]methylamino]cycloheptane-1-carboxylate is sourced from PubChem (CID 97307342), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).