cis-(1R,3S)-3-[[2-(1,3-benzodioxol-5-yl)-1,3-thiazole-5-carbonyl]amino]cyclopentane-1-carboxylic acid

C17H16N2O5S — CID 120678065

IUPACcis-(1R,3S)-3-[[2-(1,3-benzodioxol-5-yl)-1,3-thiazole-5-carbonyl]amino]cyclopentane-1-carboxylic acid
SMILESO=C(N[C@H]1CC[C@@H](C(=O)O)C1)c1cnc(-c2ccc3c(c2)OCO3)s1
InChIInChI=1S/C17H16N2O5S/c20-15(19-11-3-1-10(5-11)17(21)22)14-7-18-16(25-14)9-2-4-12-13(6-9)24-8-23-12/h2,4,6-7,10-11H,1,3,5,8H2,(H,19,20)(H,21,22)/t10-,11+/m1/s1
InChIKeyGQFVNFGIJHSDQH-MNOVXSKESA-N
MW360.39 g/mol
LogP2.52
Rot. Bonds4

About cis-(1R,3S)-3-[[2-(1,3-benzodioxol-5-yl)-1,3-thiazole-5-carbonyl]amino]cyclopentane-1-carboxylic acid

cis-(1R,3S)-3-[[2-(1,3-benzodioxol-5-yl)-1,3-thiazole-5-carbonyl]amino]cyclopentane-1-carboxylic acid (PubChem CID 120678065) has the molecular formula C17H16N2O5S and a molecular weight of 360.39 g/mol. Its IUPAC name is cis-(1R,3S)-3-[[2-(1,3-benzodioxol-5-yl)-1,3-thiazole-5-carbonyl]amino]cyclopentane-1-carboxylic acid.

Molecular Properties

Compound Namecis-(1R,3S)-3-[[2-(1,3-benzodioxol-5-yl)-1,3-thiazole-5-carbonyl]amino]cyclopentane-1-carboxylic acid
PubChem CID120678065
Molecular FormulaC17H16N2O5S
Molecular Weight360.39 g/mol
Exact Mass360.08
IUPAC Namecis-(1R,3S)-3-[[2-(1,3-benzodioxol-5-yl)-1,3-thiazole-5-carbonyl]amino]cyclopentane-1-carboxylic acid
SMILESO=C(N[C@H]1CC[C@@H](C(=O)O)C1)c1cnc(-c2ccc3c(c2)OCO3)s1
InChIInChI=1S/C17H16N2O5S/c20-15(19-11-3-1-10(5-11)17(21)22)14-7-18-16(25-14)9-2-4-12-13(6-9)24-8-23-12/h2,4,6-7,10-11H,1,3,5,8H2,(H,19,20)(H,21,22)/t10-,11+/m1/s1
InChIKeyGQFVNFGIJHSDQH-MNOVXSKESA-N
XLogP2.52
TPSA97.75 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500360.39
LogP ≤ 52.52
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Analyze cis-(1R,3S)-3-[[2-(1,3-benzodioxol-5-yl)-1,3-thiazole-5-carbonyl]amino]cyclopentane-1-carboxylic acid with MolForge

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Related Compounds

N-[2-(aminomethyl)cyclopentyl]-2-(1,3-benzodioxol-5-yl)-1,3-thiazole-5-carboxamide
CID 119602212
2-(1,3-benzodioxol-5-yl)-N-[2-(ethylamino)ethyl]-1,3-thiazole-5-carboxamide
CID 119506283
2-(1,3-benzodioxol-5-yl)-N-(pyrrolidin-2-ylmethyl)-1,3-thiazole-5-carboxamide
CID 119511510
4-[[2-(1,3-benzodioxol-5-yl)-1,3-thiazole-5-carbonyl]amino]-4-methylpentanoic acid
CID 119204381
[2-(1,3-benzodioxol-5-yl)-1,3-thiazol-5-yl]-[(2R,6S)-2,6-dimethylmorpholin-4-yl]methanone
CID 95277481
cis-(1R,3S)-3-[[2-(1,3-benzodioxole-5-carbonylamino)acetyl]amino]cyclopentane-1-carboxylic acid
CID 120678706
2-(1,3-benzodioxol-5-yl)-N-[(1R)-1-cyclopropylethyl]-N-methyl-1,3-thiazole-5-carboxamide
CID 95327744
N-[3-(aminomethyl)pentan-3-yl]-2-(1,3-benzodioxol-5-yl)-1,3-thiazole-5-carboxamide;hydrochloride
CID 119569852
2-(1,3-benzodioxol-5-yl)-N'-(6-bromo-1,3-benzothiazol-2-yl)-1,3-thiazole-5-carbohydrazide
CID 167868927
N-(4-hydroxycyclohexyl)-2-thiophen-3-yl-1,3-thiazole-5-carboxamide
CID 111118283
5-(2,3-dihydro-1,4-benzodioxin-6-yl)-N-(2-methylpiperidin-4-yl)thiophene-2-carboxamide
CID 120602550
2-(1,3-benzodioxol-5-yl)-1,3-thiazole-5-carbaldehyde
CID 61282299

Frequently Asked Questions

What is the IUPAC name of cis-(1R,3S)-3-[[2-(1,3-benzodioxol-5-yl)-1,3-thiazole-5-carbonyl]amino]cyclopentane-1-carboxylic acid?
The IUPAC name of cis-(1R,3S)-3-[[2-(1,3-benzodioxol-5-yl)-1,3-thiazole-5-carbonyl]amino]cyclopentane-1-carboxylic acid (CID 120678065) is cis-(1R,3S)-3-[[2-(1,3-benzodioxol-5-yl)-1,3-thiazole-5-carbonyl]amino]cyclopentane-1-carboxylic acid.
What is the SMILES notation for cis-(1R,3S)-3-[[2-(1,3-benzodioxol-5-yl)-1,3-thiazole-5-carbonyl]amino]cyclopentane-1-carboxylic acid?
The canonical SMILES for cis-(1R,3S)-3-[[2-(1,3-benzodioxol-5-yl)-1,3-thiazole-5-carbonyl]amino]cyclopentane-1-carboxylic acid is O=C(N[C@H]1CC[C@@H](C(=O)O)C1)c1cnc(-c2ccc3c(c2)OCO3)s1.
What is the InChIKey of cis-(1R,3S)-3-[[2-(1,3-benzodioxol-5-yl)-1,3-thiazole-5-carbonyl]amino]cyclopentane-1-carboxylic acid?
The InChIKey is GQFVNFGIJHSDQH-MNOVXSKESA-N. The full InChI is InChI=1S/C17H16N2O5S/c20-15(19-11-3-1-10(5-11)17(21)22)14-7-18-16(25-14)9-2-4-12-13(6-9)24-8-23-12/h2,4,6-7,10-11H,1,3,5,8H2,(H,19,20)(H,21,22)/t10-,11+/m1/s1.
What are the key properties of cis-(1R,3S)-3-[[2-(1,3-benzodioxol-5-yl)-1,3-thiazole-5-carbonyl]amino]cyclopentane-1-carboxylic acid?
cis-(1R,3S)-3-[[2-(1,3-benzodioxol-5-yl)-1,3-thiazole-5-carbonyl]amino]cyclopentane-1-carboxylic acid has a molecular weight of 360.39 g/mol, XLogP of 2.52, 4 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for cis-(1R,3S)-3-[[2-(1,3-benzodioxol-5-yl)-1,3-thiazole-5-carbonyl]amino]cyclopentane-1-carboxylic acid is sourced from PubChem (CID 120678065), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).