cis-(1R,3S)-3-[[5-(oxan-4-ylmethyl)-1,3-thiazol-2-yl]carbamoyl]cyclopentane-1-carboxylic acid

C16H22N2O4S — CID 154868477

IUPACcis-(1R,3S)-3-[[5-(oxan-4-ylmethyl)-1,3-thiazol-2-yl]carbamoyl]cyclopentane-1-carboxylic acid
SMILESO=C(O)[C@@H]1CC[C@H](C(=O)Nc2ncc(CC3CCOCC3)s2)C1
InChIInChI=1S/C16H22N2O4S/c19-14(11-1-2-12(8-11)15(20)21)18-16-17-9-13(23-16)7-10-3-5-22-6-4-10/h9-12H,1-8H2,(H,20,21)(H,17,18,19)/t11-,12+/m0/s1
InChIKeyGFRPUNLZZDXXDJ-NWDGAFQWSA-N
MW338.43 g/mol
LogP2.55
Rot. Bonds5

About cis-(1R,3S)-3-[[5-(oxan-4-ylmethyl)-1,3-thiazol-2-yl]carbamoyl]cyclopentane-1-carboxylic acid

cis-(1R,3S)-3-[[5-(oxan-4-ylmethyl)-1,3-thiazol-2-yl]carbamoyl]cyclopentane-1-carboxylic acid (PubChem CID 154868477) has the molecular formula C16H22N2O4S and a molecular weight of 338.43 g/mol. Its IUPAC name is cis-(1R,3S)-3-[[5-(oxan-4-ylmethyl)-1,3-thiazol-2-yl]carbamoyl]cyclopentane-1-carboxylic acid.

Molecular Properties

Compound Namecis-(1R,3S)-3-[[5-(oxan-4-ylmethyl)-1,3-thiazol-2-yl]carbamoyl]cyclopentane-1-carboxylic acid
PubChem CID154868477
Molecular FormulaC16H22N2O4S
Molecular Weight338.43 g/mol
Exact Mass338.13
IUPAC Namecis-(1R,3S)-3-[[5-(oxan-4-ylmethyl)-1,3-thiazol-2-yl]carbamoyl]cyclopentane-1-carboxylic acid
SMILESO=C(O)[C@@H]1CC[C@H](C(=O)Nc2ncc(CC3CCOCC3)s2)C1
InChIInChI=1S/C16H22N2O4S/c19-14(11-1-2-12(8-11)15(20)21)18-16-17-9-13(23-16)7-10-3-5-22-6-4-10/h9-12H,1-8H2,(H,20,21)(H,17,18,19)/t11-,12+/m0/s1
InChIKeyGFRPUNLZZDXXDJ-NWDGAFQWSA-N
XLogP2.55
TPSA88.52 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500338.43
LogP ≤ 52.55
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of cis-(1R,3S)-3-[[5-(oxan-4-ylmethyl)-1,3-thiazol-2-yl]carbamoyl]cyclopentane-1-carboxylic acid?
The IUPAC name of cis-(1R,3S)-3-[[5-(oxan-4-ylmethyl)-1,3-thiazol-2-yl]carbamoyl]cyclopentane-1-carboxylic acid (CID 154868477) is cis-(1R,3S)-3-[[5-(oxan-4-ylmethyl)-1,3-thiazol-2-yl]carbamoyl]cyclopentane-1-carboxylic acid.
What is the SMILES notation for cis-(1R,3S)-3-[[5-(oxan-4-ylmethyl)-1,3-thiazol-2-yl]carbamoyl]cyclopentane-1-carboxylic acid?
The canonical SMILES for cis-(1R,3S)-3-[[5-(oxan-4-ylmethyl)-1,3-thiazol-2-yl]carbamoyl]cyclopentane-1-carboxylic acid is O=C(O)[C@@H]1CC[C@H](C(=O)Nc2ncc(CC3CCOCC3)s2)C1.
What is the InChIKey of cis-(1R,3S)-3-[[5-(oxan-4-ylmethyl)-1,3-thiazol-2-yl]carbamoyl]cyclopentane-1-carboxylic acid?
The InChIKey is GFRPUNLZZDXXDJ-NWDGAFQWSA-N. The full InChI is InChI=1S/C16H22N2O4S/c19-14(11-1-2-12(8-11)15(20)21)18-16-17-9-13(23-16)7-10-3-5-22-6-4-10/h9-12H,1-8H2,(H,20,21)(H,17,18,19)/t11-,12+/m0/s1.
What are the key properties of cis-(1R,3S)-3-[[5-(oxan-4-ylmethyl)-1,3-thiazol-2-yl]carbamoyl]cyclopentane-1-carboxylic acid?
cis-(1R,3S)-3-[[5-(oxan-4-ylmethyl)-1,3-thiazol-2-yl]carbamoyl]cyclopentane-1-carboxylic acid has a molecular weight of 338.43 g/mol, XLogP of 2.55, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for cis-(1R,3S)-3-[[5-(oxan-4-ylmethyl)-1,3-thiazol-2-yl]carbamoyl]cyclopentane-1-carboxylic acid is sourced from PubChem (CID 154868477), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).