cis-methyl (1S,2R)-2-[(5-cyclopropyl-1,3,4-thiadiazol-2-yl)carbamoylamino]cyclopentane-1-carboxylate

C13H18N4O3S — CID 95971777

IUPACcis-methyl (1S,2R)-2-[(5-cyclopropyl-1,3,4-thiadiazol-2-yl)carbamoylamino]cyclopentane-1-carboxylate
SMILESCOC(=O)[C@H]1CCC[C@H]1NC(=O)Nc1nnc(C2CC2)s1
InChIInChI=1S/C13H18N4O3S/c1-20-11(18)8-3-2-4-9(8)14-12(19)15-13-17-16-10(21-13)7-5-6-7/h7-9H,2-6H2,1H3,(H2,14,15,17,19)/t8-,9+/m0/s1
InChIKeyYLINZLOBSBEONI-DTWKUNHWSA-N
MW310.38 g/mol
LogP1.88
Rot. Bonds4

About cis-methyl (1S,2R)-2-[(5-cyclopropyl-1,3,4-thiadiazol-2-yl)carbamoylamino]cyclopentane-1-carboxylate

cis-methyl (1S,2R)-2-[(5-cyclopropyl-1,3,4-thiadiazol-2-yl)carbamoylamino]cyclopentane-1-carboxylate (PubChem CID 95971777) has the molecular formula C13H18N4O3S and a molecular weight of 310.38 g/mol. Its IUPAC name is cis-methyl (1S,2R)-2-[(5-cyclopropyl-1,3,4-thiadiazol-2-yl)carbamoylamino]cyclopentane-1-carboxylate.

Molecular Properties

Compound Namecis-methyl (1S,2R)-2-[(5-cyclopropyl-1,3,4-thiadiazol-2-yl)carbamoylamino]cyclopentane-1-carboxylate
PubChem CID95971777
Molecular FormulaC13H18N4O3S
Molecular Weight310.38 g/mol
Exact Mass310.11
IUPAC Namecis-methyl (1S,2R)-2-[(5-cyclopropyl-1,3,4-thiadiazol-2-yl)carbamoylamino]cyclopentane-1-carboxylate
SMILESCOC(=O)[C@H]1CCC[C@H]1NC(=O)Nc1nnc(C2CC2)s1
InChIInChI=1S/C13H18N4O3S/c1-20-11(18)8-3-2-4-9(8)14-12(19)15-13-17-16-10(21-13)7-5-6-7/h7-9H,2-6H2,1H3,(H2,14,15,17,19)/t8-,9+/m0/s1
InChIKeyYLINZLOBSBEONI-DTWKUNHWSA-N
XLogP1.88
TPSA93.21 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500310.38
LogP ≤ 51.88
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of cis-methyl (1S,2R)-2-[(5-cyclopropyl-1,3,4-thiadiazol-2-yl)carbamoylamino]cyclopentane-1-carboxylate?
The IUPAC name of cis-methyl (1S,2R)-2-[(5-cyclopropyl-1,3,4-thiadiazol-2-yl)carbamoylamino]cyclopentane-1-carboxylate (CID 95971777) is cis-methyl (1S,2R)-2-[(5-cyclopropyl-1,3,4-thiadiazol-2-yl)carbamoylamino]cyclopentane-1-carboxylate.
What is the SMILES notation for cis-methyl (1S,2R)-2-[(5-cyclopropyl-1,3,4-thiadiazol-2-yl)carbamoylamino]cyclopentane-1-carboxylate?
The canonical SMILES for cis-methyl (1S,2R)-2-[(5-cyclopropyl-1,3,4-thiadiazol-2-yl)carbamoylamino]cyclopentane-1-carboxylate is COC(=O)[C@H]1CCC[C@H]1NC(=O)Nc1nnc(C2CC2)s1.
What is the InChIKey of cis-methyl (1S,2R)-2-[(5-cyclopropyl-1,3,4-thiadiazol-2-yl)carbamoylamino]cyclopentane-1-carboxylate?
The InChIKey is YLINZLOBSBEONI-DTWKUNHWSA-N. The full InChI is InChI=1S/C13H18N4O3S/c1-20-11(18)8-3-2-4-9(8)14-12(19)15-13-17-16-10(21-13)7-5-6-7/h7-9H,2-6H2,1H3,(H2,14,15,17,19)/t8-,9+/m0/s1.
What are the key properties of cis-methyl (1S,2R)-2-[(5-cyclopropyl-1,3,4-thiadiazol-2-yl)carbamoylamino]cyclopentane-1-carboxylate?
cis-methyl (1S,2R)-2-[(5-cyclopropyl-1,3,4-thiadiazol-2-yl)carbamoylamino]cyclopentane-1-carboxylate has a molecular weight of 310.38 g/mol, XLogP of 1.88, 4 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for cis-methyl (1S,2R)-2-[(5-cyclopropyl-1,3,4-thiadiazol-2-yl)carbamoylamino]cyclopentane-1-carboxylate is sourced from PubChem (CID 95971777), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).