acetic acid;N-[(1R,2R,5S)-2-hydroxy-5-(1,3-thiazol-4-ylmethylcarbamoyl)cyclohexyl]imidazo[1,2-a]pyrimidine-2-carboxamide

C20H24N6O5S — CID 163341511

IUPACacetic acid;N-[(1R,2R,5S)-2-hydroxy-5-(1,3-thiazol-4-ylmethylcarbamoyl)cyclohexyl]imidazo[1,2-a]pyrimidine-2-carboxamide
SMILESCC(=O)O.O=C(N[C@@H]1C[C@@H](C(=O)NCc2cscn2)CC[C@H]1O)c1cn2cccnc2n1
InChIInChI=1S/C18H20N6O3S.C2H4O2/c25-15-3-2-11(16(26)20-7-12-9-28-10-21-12)6-13(15)22-17(27)14-8-24-5-1-4-19-18(24)23-14;1-2(3)4/h1,4-5,8-11,13,15,25H,2-3,6-7H2,(H,20,26)(H,22,27);1H3,(H,3,4)/t11-,13+,15+;/m0./s1
InChIKeyYZBJVVLHPCQLIW-QWMUGUDESA-N
MW460.52 g/mol
LogP0.85
Rot. Bonds5

About acetic acid;N-[(1R,2R,5S)-2-hydroxy-5-(1,3-thiazol-4-ylmethylcarbamoyl)cyclohexyl]imidazo[1,2-a]pyrimidine-2-carboxamide

acetic acid;N-[(1R,2R,5S)-2-hydroxy-5-(1,3-thiazol-4-ylmethylcarbamoyl)cyclohexyl]imidazo[1,2-a]pyrimidine-2-carboxamide (PubChem CID 163341511) has the molecular formula C20H24N6O5S and a molecular weight of 460.52 g/mol. Its IUPAC name is acetic acid;N-[(1R,2R,5S)-2-hydroxy-5-(1,3-thiazol-4-ylmethylcarbamoyl)cyclohexyl]imidazo[1,2-a]pyrimidine-2-carboxamide.

Molecular Properties

Compound Nameacetic acid;N-[(1R,2R,5S)-2-hydroxy-5-(1,3-thiazol-4-ylmethylcarbamoyl)cyclohexyl]imidazo[1,2-a]pyrimidine-2-carboxamide
PubChem CID163341511
Molecular FormulaC20H24N6O5S
Molecular Weight460.52 g/mol
Exact Mass460.15
IUPAC Nameacetic acid;N-[(1R,2R,5S)-2-hydroxy-5-(1,3-thiazol-4-ylmethylcarbamoyl)cyclohexyl]imidazo[1,2-a]pyrimidine-2-carboxamide
SMILESCC(=O)O.O=C(N[C@@H]1C[C@@H](C(=O)NCc2cscn2)CC[C@H]1O)c1cn2cccnc2n1
InChIInChI=1S/C18H20N6O3S.C2H4O2/c25-15-3-2-11(16(26)20-7-12-9-28-10-21-12)6-13(15)22-17(27)14-8-24-5-1-4-19-18(24)23-14;1-2(3)4/h1,4-5,8-11,13,15,25H,2-3,6-7H2,(H,20,26)(H,22,27);1H3,(H,3,4)/t11-,13+,15+;/m0./s1
InChIKeyYZBJVVLHPCQLIW-QWMUGUDESA-N
XLogP0.85
TPSA158.81 Ų
H-Bond Donors4
H-Bond Acceptors9
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500460.52
LogP ≤ 50.85
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 109

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Frequently Asked Questions

What is the IUPAC name of acetic acid;N-[(1R,2R,5S)-2-hydroxy-5-(1,3-thiazol-4-ylmethylcarbamoyl)cyclohexyl]imidazo[1,2-a]pyrimidine-2-carboxamide?
The IUPAC name of acetic acid;N-[(1R,2R,5S)-2-hydroxy-5-(1,3-thiazol-4-ylmethylcarbamoyl)cyclohexyl]imidazo[1,2-a]pyrimidine-2-carboxamide (CID 163341511) is acetic acid;N-[(1R,2R,5S)-2-hydroxy-5-(1,3-thiazol-4-ylmethylcarbamoyl)cyclohexyl]imidazo[1,2-a]pyrimidine-2-carboxamide.
What is the SMILES notation for acetic acid;N-[(1R,2R,5S)-2-hydroxy-5-(1,3-thiazol-4-ylmethylcarbamoyl)cyclohexyl]imidazo[1,2-a]pyrimidine-2-carboxamide?
The canonical SMILES for acetic acid;N-[(1R,2R,5S)-2-hydroxy-5-(1,3-thiazol-4-ylmethylcarbamoyl)cyclohexyl]imidazo[1,2-a]pyrimidine-2-carboxamide is CC(=O)O.O=C(N[C@@H]1C[C@@H](C(=O)NCc2cscn2)CC[C@H]1O)c1cn2cccnc2n1.
What is the InChIKey of acetic acid;N-[(1R,2R,5S)-2-hydroxy-5-(1,3-thiazol-4-ylmethylcarbamoyl)cyclohexyl]imidazo[1,2-a]pyrimidine-2-carboxamide?
The InChIKey is YZBJVVLHPCQLIW-QWMUGUDESA-N. The full InChI is InChI=1S/C18H20N6O3S.C2H4O2/c25-15-3-2-11(16(26)20-7-12-9-28-10-21-12)6-13(15)22-17(27)14-8-24-5-1-4-19-18(24)23-14;1-2(3)4/h1,4-5,8-11,13,15,25H,2-3,6-7H2,(H,20,26)(H,22,27);1H3,(H,3,4)/t11-,13+,15+;/m0./s1.
What are the key properties of acetic acid;N-[(1R,2R,5S)-2-hydroxy-5-(1,3-thiazol-4-ylmethylcarbamoyl)cyclohexyl]imidazo[1,2-a]pyrimidine-2-carboxamide?
acetic acid;N-[(1R,2R,5S)-2-hydroxy-5-(1,3-thiazol-4-ylmethylcarbamoyl)cyclohexyl]imidazo[1,2-a]pyrimidine-2-carboxamide has a molecular weight of 460.52 g/mol, XLogP of 0.85, 5 rotatable bonds, 4 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for acetic acid;N-[(1R,2R,5S)-2-hydroxy-5-(1,3-thiazol-4-ylmethylcarbamoyl)cyclohexyl]imidazo[1,2-a]pyrimidine-2-carboxamide is sourced from PubChem (CID 163341511), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).