cis-(1S,3R)-3-amino-N-[(3-methyl-2-methylsulfanylimidazol-4-yl)methyl]cyclopentane-1-carboxamide

C12H20N4OS — CID 56898768

IUPACcis-(1S,3R)-3-amino-N-[(3-methyl-2-methylsulfanylimidazol-4-yl)methyl]cyclopentane-1-carboxamide
SMILESCSc1ncc(CNC(=O)[C@H]2CC[C@@H](N)C2)n1C
InChIInChI=1S/C12H20N4OS/c1-16-10(7-15-12(16)18-2)6-14-11(17)8-3-4-9(13)5-8/h7-9H,3-6,13H2,1-2H3,(H,14,17)/t8-,9+/m0/s1
InChIKeyHBIQUPZKDSTXGP-DTWKUNHWSA-N
MW268.39 g/mol
LogP0.89
Rot. Bonds4

About cis-(1S,3R)-3-amino-N-[(3-methyl-2-methylsulfanylimidazol-4-yl)methyl]cyclopentane-1-carboxamide

cis-(1S,3R)-3-amino-N-[(3-methyl-2-methylsulfanylimidazol-4-yl)methyl]cyclopentane-1-carboxamide (PubChem CID 56898768) has the molecular formula C12H20N4OS and a molecular weight of 268.39 g/mol. Its IUPAC name is cis-(1S,3R)-3-amino-N-[(3-methyl-2-methylsulfanylimidazol-4-yl)methyl]cyclopentane-1-carboxamide.

Molecular Properties

Compound Namecis-(1S,3R)-3-amino-N-[(3-methyl-2-methylsulfanylimidazol-4-yl)methyl]cyclopentane-1-carboxamide
PubChem CID56898768
Molecular FormulaC12H20N4OS
Molecular Weight268.39 g/mol
Exact Mass268.14
IUPAC Namecis-(1S,3R)-3-amino-N-[(3-methyl-2-methylsulfanylimidazol-4-yl)methyl]cyclopentane-1-carboxamide
SMILESCSc1ncc(CNC(=O)[C@H]2CC[C@@H](N)C2)n1C
InChIInChI=1S/C12H20N4OS/c1-16-10(7-15-12(16)18-2)6-14-11(17)8-3-4-9(13)5-8/h7-9H,3-6,13H2,1-2H3,(H,14,17)/t8-,9+/m0/s1
InChIKeyHBIQUPZKDSTXGP-DTWKUNHWSA-N
XLogP0.89
TPSA72.94 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500268.39
LogP ≤ 50.89
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of cis-(1S,3R)-3-amino-N-[(3-methyl-2-methylsulfanylimidazol-4-yl)methyl]cyclopentane-1-carboxamide?
The IUPAC name of cis-(1S,3R)-3-amino-N-[(3-methyl-2-methylsulfanylimidazol-4-yl)methyl]cyclopentane-1-carboxamide (CID 56898768) is cis-(1S,3R)-3-amino-N-[(3-methyl-2-methylsulfanylimidazol-4-yl)methyl]cyclopentane-1-carboxamide.
What is the SMILES notation for cis-(1S,3R)-3-amino-N-[(3-methyl-2-methylsulfanylimidazol-4-yl)methyl]cyclopentane-1-carboxamide?
The canonical SMILES for cis-(1S,3R)-3-amino-N-[(3-methyl-2-methylsulfanylimidazol-4-yl)methyl]cyclopentane-1-carboxamide is CSc1ncc(CNC(=O)[C@H]2CC[C@@H](N)C2)n1C.
What is the InChIKey of cis-(1S,3R)-3-amino-N-[(3-methyl-2-methylsulfanylimidazol-4-yl)methyl]cyclopentane-1-carboxamide?
The InChIKey is HBIQUPZKDSTXGP-DTWKUNHWSA-N. The full InChI is InChI=1S/C12H20N4OS/c1-16-10(7-15-12(16)18-2)6-14-11(17)8-3-4-9(13)5-8/h7-9H,3-6,13H2,1-2H3,(H,14,17)/t8-,9+/m0/s1.
What are the key properties of cis-(1S,3R)-3-amino-N-[(3-methyl-2-methylsulfanylimidazol-4-yl)methyl]cyclopentane-1-carboxamide?
cis-(1S,3R)-3-amino-N-[(3-methyl-2-methylsulfanylimidazol-4-yl)methyl]cyclopentane-1-carboxamide has a molecular weight of 268.39 g/mol, XLogP of 0.89, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for cis-(1S,3R)-3-amino-N-[(3-methyl-2-methylsulfanylimidazol-4-yl)methyl]cyclopentane-1-carboxamide is sourced from PubChem (CID 56898768), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).