methyl (3S)-3-(1,4,5,6,7,8-hexahydrocyclohepta[d]pyrazole-3-carbonylamino)thiolane-3-carboxylate

C15H21N3O3S — CID 124726932

IUPACmethyl (3S)-3-(1,4,5,6,7,8-hexahydrocyclohepta[d]pyrazole-3-carbonylamino)thiolane-3-carboxylate
SMILESCOC(=O)[C@@]1(NC(=O)c2n[nH]c3c2CCCCC3)CCSC1
InChIInChI=1S/C15H21N3O3S/c1-21-14(20)15(7-8-22-9-15)16-13(19)12-10-5-3-2-4-6-11(10)17-18-12/h2-9H2,1H3,(H,16,19)(H,17,18)/t15-/m1/s1
InChIKeyCKXNNKHWHSZWAN-OAHLLOKOSA-N
MW323.42 g/mol
LogP1.46
Rot. Bonds3

About methyl (3S)-3-(1,4,5,6,7,8-hexahydrocyclohepta[d]pyrazole-3-carbonylamino)thiolane-3-carboxylate

methyl (3S)-3-(1,4,5,6,7,8-hexahydrocyclohepta[d]pyrazole-3-carbonylamino)thiolane-3-carboxylate (PubChem CID 124726932) has the molecular formula C15H21N3O3S and a molecular weight of 323.42 g/mol. Its IUPAC name is methyl (3S)-3-(1,4,5,6,7,8-hexahydrocyclohepta[d]pyrazole-3-carbonylamino)thiolane-3-carboxylate.

Molecular Properties

Compound Namemethyl (3S)-3-(1,4,5,6,7,8-hexahydrocyclohepta[d]pyrazole-3-carbonylamino)thiolane-3-carboxylate
PubChem CID124726932
Molecular FormulaC15H21N3O3S
Molecular Weight323.42 g/mol
Exact Mass323.13
IUPAC Namemethyl (3S)-3-(1,4,5,6,7,8-hexahydrocyclohepta[d]pyrazole-3-carbonylamino)thiolane-3-carboxylate
SMILESCOC(=O)[C@@]1(NC(=O)c2n[nH]c3c2CCCCC3)CCSC1
InChIInChI=1S/C15H21N3O3S/c1-21-14(20)15(7-8-22-9-15)16-13(19)12-10-5-3-2-4-6-11(10)17-18-12/h2-9H2,1H3,(H,16,19)(H,17,18)/t15-/m1/s1
InChIKeyCKXNNKHWHSZWAN-OAHLLOKOSA-N
XLogP1.46
TPSA84.08 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500323.42
LogP ≤ 51.46
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Analyze methyl (3S)-3-(1,4,5,6,7,8-hexahydrocyclohepta[d]pyrazole-3-carbonylamino)thiolane-3-carboxylate with MolForge

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Related Compounds

N-[(3-hydroxythiolan-3-yl)methyl]-4,5,6,7-tetrahydro-1H-indazole-3-carboxamide
CID 71981864
N-(2-amino-2-methylpropyl)-1,4,5,6-tetrahydrocyclopenta[d]pyrazole-3-carboxamide;hydrochloride
CID 119625986
N-iodo-4,5,6,7-tetrahydro-1H-indazole-3-carboxamide
CID 170232622
N-[1-(2H-tetrazol-5-yl)cyclohexyl]-4,5,6,7-tetrahydro-1H-indazole-3-carboxamide
CID 167959067
N-[(1R)-5,6-dimethoxy-2,3-dihydro-1H-inden-1-yl]-1,4,5,6,7,8-hexahydrocyclohepta[d]pyrazole-3-carboxamide
CID 125432821
N-(2-ethyl-2-hydroxybutyl)-4,5,6,7-tetrahydro-1H-indazole-3-carboxamide
CID 111483509
N-[(2S)-butan-2-yl]-4,5,6,7,8,9-hexahydro-1H-cycloocta[d]pyrazole-3-carboxamide
CID 97046545
N-[2-(4-methoxyphenoxy)ethyl]-4,5,6,7-tetrahydro-1H-indazole-3-carboxamide
CID 110415041
N-(2-hydroxyethyl)-4,5,6,7-tetrahydro-1H-indazole-3-carboxamide
CID 110888333
N-[(3,4-dimethoxyphenyl)methyl]-1,4,5,6-tetrahydrocyclopenta[d]pyrazole-3-carboxamide
CID 110388851
N-(2-propan-2-yloxyethyl)-4,5,6,7-tetrahydro-1H-indazole-3-carboxamide
CID 110610403
N-phenyl-4,5,6,7,8,9-hexahydro-1H-cycloocta[d]pyrazole-3-carboxamide
CID 53017362

Frequently Asked Questions

What is the IUPAC name of methyl (3S)-3-(1,4,5,6,7,8-hexahydrocyclohepta[d]pyrazole-3-carbonylamino)thiolane-3-carboxylate?
The IUPAC name of methyl (3S)-3-(1,4,5,6,7,8-hexahydrocyclohepta[d]pyrazole-3-carbonylamino)thiolane-3-carboxylate (CID 124726932) is methyl (3S)-3-(1,4,5,6,7,8-hexahydrocyclohepta[d]pyrazole-3-carbonylamino)thiolane-3-carboxylate.
What is the SMILES notation for methyl (3S)-3-(1,4,5,6,7,8-hexahydrocyclohepta[d]pyrazole-3-carbonylamino)thiolane-3-carboxylate?
The canonical SMILES for methyl (3S)-3-(1,4,5,6,7,8-hexahydrocyclohepta[d]pyrazole-3-carbonylamino)thiolane-3-carboxylate is COC(=O)[C@@]1(NC(=O)c2n[nH]c3c2CCCCC3)CCSC1.
What is the InChIKey of methyl (3S)-3-(1,4,5,6,7,8-hexahydrocyclohepta[d]pyrazole-3-carbonylamino)thiolane-3-carboxylate?
The InChIKey is CKXNNKHWHSZWAN-OAHLLOKOSA-N. The full InChI is InChI=1S/C15H21N3O3S/c1-21-14(20)15(7-8-22-9-15)16-13(19)12-10-5-3-2-4-6-11(10)17-18-12/h2-9H2,1H3,(H,16,19)(H,17,18)/t15-/m1/s1.
What are the key properties of methyl (3S)-3-(1,4,5,6,7,8-hexahydrocyclohepta[d]pyrazole-3-carbonylamino)thiolane-3-carboxylate?
methyl (3S)-3-(1,4,5,6,7,8-hexahydrocyclohepta[d]pyrazole-3-carbonylamino)thiolane-3-carboxylate has a molecular weight of 323.42 g/mol, XLogP of 1.46, 3 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (3S)-3-(1,4,5,6,7,8-hexahydrocyclohepta[d]pyrazole-3-carbonylamino)thiolane-3-carboxylate is sourced from PubChem (CID 124726932), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).