N-[(1R,2R,5S)-5-(acetamidomethyl)-2-hydroxy-5-phenylcycloheptyl]-4-ethyl-N-methylthiadiazole-5-carboxamide

C22H30N4O3S — CID 110160059

IUPACN-[(1R,2R,5S)-5-(acetamidomethyl)-2-hydroxy-5-phenylcycloheptyl]-4-ethyl-N-methylthiadiazole-5-carboxamide
SMILESCCc1nnsc1C(=O)N(C)[C@@H]1CC[C@@](CNC(C)=O)(c2ccccc2)CC[C@H]1O
InChIInChI=1S/C22H30N4O3S/c1-4-17-20(30-25-24-17)21(29)26(3)18-10-12-22(13-11-19(18)28,14-23-15(2)27)16-8-6-5-7-9-16/h5-9,18-19,28H,4,10-14H2,1-3H3,(H,23,27)/t18-,19-,22-/m1/s1
InChIKeyMVSOBDSSBVBATN-WOIUINJBSA-N
MW430.57 g/mol
LogP2.55
Rot. Bonds6

About N-[(1R,2R,5S)-5-(acetamidomethyl)-2-hydroxy-5-phenylcycloheptyl]-4-ethyl-N-methylthiadiazole-5-carboxamide

N-[(1R,2R,5S)-5-(acetamidomethyl)-2-hydroxy-5-phenylcycloheptyl]-4-ethyl-N-methylthiadiazole-5-carboxamide (PubChem CID 110160059) has the molecular formula C22H30N4O3S and a molecular weight of 430.57 g/mol. Its IUPAC name is N-[(1R,2R,5S)-5-(acetamidomethyl)-2-hydroxy-5-phenylcycloheptyl]-4-ethyl-N-methylthiadiazole-5-carboxamide.

Molecular Properties

Compound NameN-[(1R,2R,5S)-5-(acetamidomethyl)-2-hydroxy-5-phenylcycloheptyl]-4-ethyl-N-methylthiadiazole-5-carboxamide
PubChem CID110160059
Molecular FormulaC22H30N4O3S
Molecular Weight430.57 g/mol
Exact Mass430.20
IUPAC NameN-[(1R,2R,5S)-5-(acetamidomethyl)-2-hydroxy-5-phenylcycloheptyl]-4-ethyl-N-methylthiadiazole-5-carboxamide
SMILESCCc1nnsc1C(=O)N(C)[C@@H]1CC[C@@](CNC(C)=O)(c2ccccc2)CC[C@H]1O
InChIInChI=1S/C22H30N4O3S/c1-4-17-20(30-25-24-17)21(29)26(3)18-10-12-22(13-11-19(18)28,14-23-15(2)27)16-8-6-5-7-9-16/h5-9,18-19,28H,4,10-14H2,1-3H3,(H,23,27)/t18-,19-,22-/m1/s1
InChIKeyMVSOBDSSBVBATN-WOIUINJBSA-N
XLogP2.55
TPSA95.42 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500430.57
LogP ≤ 52.55
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Related Compounds

4-ethyl-N-(2-hydroxycyclohexyl)-N-methylthiadiazole-5-carboxamide
CID 102634095
N-[(1S,2S,5S)-5-(acetamidomethyl)-2-hydroxy-5-phenylcycloheptyl]-N-methylpyridazine-4-carboxamide
CID 110147477
N-[(1R,2R,5S)-5-(acetamidomethyl)-2-hydroxy-5-phenylcycloheptyl]-N-methyl-1H-pyrazole-5-carboxamide
CID 110159962
N-[(1S,2S,5S)-5-(acetamidomethyl)-2-hydroxy-5-phenylcycloheptyl]-N,5-dimethylpyrazine-2-carboxamide
CID 110159946
N-[(1R,2R,5S)-5-(acetamidomethyl)-2-hydroxy-5-phenylcycloheptyl]-N,1-dimethylpiperidine-4-carboxamide
CID 110160124
N-[(1S,2S,5S)-5-(acetamidomethyl)-2-hydroxy-5-phenylcycloheptyl]-2-(2-methoxyethoxy)-N-methylacetamide
CID 110160120
N-[(1S,2S,5S)-5-(acetamidomethyl)-2-hydroxy-5-phenylcycloheptyl]-N,6-dimethylimidazo[1,2-a]pyridine-2-carboxamide
CID 110147429
N-[(1R,2R,5S)-5-(acetamidomethyl)-2-hydroxy-5-phenylcycloheptyl]-3-(2-ethylimidazol-1-yl)-N-methylpropanamide
CID 129457232
(3R)-N-[(1S,2S,5S)-5-(acetamidomethyl)-2-hydroxy-5-phenylcycloheptyl]-N-methyl-1,1-dioxothiolane-3-carboxamide
CID 124976484
N-[(1S,2S,5S)-5-(acetamidomethyl)-2-hydroxy-5-phenylcycloheptyl]-5-fluoro-2-methoxy-N-methylbenzamide
CID 129455131
(2R)-N-[(1S,2S,5S)-5-(acetamidomethyl)-2-hydroxy-5-phenylcycloheptyl]-1-acetyl-N-methylpyrrolidine-2-carboxamide
CID 124953076
N-[(1R,2R,5S)-5-(acetamidomethyl)-2-hydroxy-5-phenylcycloheptyl]-2-(4-fluoro-2-methylphenyl)-N-methylacetamide
CID 110160125

Frequently Asked Questions

What is the IUPAC name of N-[(1R,2R,5S)-5-(acetamidomethyl)-2-hydroxy-5-phenylcycloheptyl]-4-ethyl-N-methylthiadiazole-5-carboxamide?
The IUPAC name of N-[(1R,2R,5S)-5-(acetamidomethyl)-2-hydroxy-5-phenylcycloheptyl]-4-ethyl-N-methylthiadiazole-5-carboxamide (CID 110160059) is N-[(1R,2R,5S)-5-(acetamidomethyl)-2-hydroxy-5-phenylcycloheptyl]-4-ethyl-N-methylthiadiazole-5-carboxamide.
What is the SMILES notation for N-[(1R,2R,5S)-5-(acetamidomethyl)-2-hydroxy-5-phenylcycloheptyl]-4-ethyl-N-methylthiadiazole-5-carboxamide?
The canonical SMILES for N-[(1R,2R,5S)-5-(acetamidomethyl)-2-hydroxy-5-phenylcycloheptyl]-4-ethyl-N-methylthiadiazole-5-carboxamide is CCc1nnsc1C(=O)N(C)[C@@H]1CC[C@@](CNC(C)=O)(c2ccccc2)CC[C@H]1O.
What is the InChIKey of N-[(1R,2R,5S)-5-(acetamidomethyl)-2-hydroxy-5-phenylcycloheptyl]-4-ethyl-N-methylthiadiazole-5-carboxamide?
The InChIKey is MVSOBDSSBVBATN-WOIUINJBSA-N. The full InChI is InChI=1S/C22H30N4O3S/c1-4-17-20(30-25-24-17)21(29)26(3)18-10-12-22(13-11-19(18)28,14-23-15(2)27)16-8-6-5-7-9-16/h5-9,18-19,28H,4,10-14H2,1-3H3,(H,23,27)/t18-,19-,22-/m1/s1.
What are the key properties of N-[(1R,2R,5S)-5-(acetamidomethyl)-2-hydroxy-5-phenylcycloheptyl]-4-ethyl-N-methylthiadiazole-5-carboxamide?
N-[(1R,2R,5S)-5-(acetamidomethyl)-2-hydroxy-5-phenylcycloheptyl]-4-ethyl-N-methylthiadiazole-5-carboxamide has a molecular weight of 430.57 g/mol, XLogP of 2.55, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(1R,2R,5S)-5-(acetamidomethyl)-2-hydroxy-5-phenylcycloheptyl]-4-ethyl-N-methylthiadiazole-5-carboxamide is sourced from PubChem (CID 110160059), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).