cis-(1S,2R)-N-[2-(2-amino-2-oxoethyl)sulfanylphenyl]-2-(1-methylpyrazol-4-yl)cyclopropane-1-carboxamide

C16H18N4O2S — CID 95234864

IUPACcis-(1S,2R)-N-[2-(2-amino-2-oxoethyl)sulfanylphenyl]-2-(1-methylpyrazol-4-yl)cyclopropane-1-carboxamide
SMILESCn1cc([C@@H]2C[C@@H]2C(=O)Nc2ccccc2SCC(N)=O)cn1
InChIInChI=1S/C16H18N4O2S/c1-20-8-10(7-18-20)11-6-12(11)16(22)19-13-4-2-3-5-14(13)23-9-15(17)21/h2-5,7-8,11-12H,6,9H2,1H3,(H2,17,21)(H,19,22)/t11-,12-/m0/s1
InChIKeyKETVFRXJQCMPIO-RYUDHWBXSA-N
MW330.41 g/mol
LogP1.74
Rot. Bonds6

About cis-(1S,2R)-N-[2-(2-amino-2-oxoethyl)sulfanylphenyl]-2-(1-methylpyrazol-4-yl)cyclopropane-1-carboxamide

cis-(1S,2R)-N-[2-(2-amino-2-oxoethyl)sulfanylphenyl]-2-(1-methylpyrazol-4-yl)cyclopropane-1-carboxamide (PubChem CID 95234864) has the molecular formula C16H18N4O2S and a molecular weight of 330.41 g/mol. Its IUPAC name is cis-(1S,2R)-N-[2-(2-amino-2-oxoethyl)sulfanylphenyl]-2-(1-methylpyrazol-4-yl)cyclopropane-1-carboxamide.

Molecular Properties

Compound Namecis-(1S,2R)-N-[2-(2-amino-2-oxoethyl)sulfanylphenyl]-2-(1-methylpyrazol-4-yl)cyclopropane-1-carboxamide
PubChem CID95234864
Molecular FormulaC16H18N4O2S
Molecular Weight330.41 g/mol
Exact Mass330.12
IUPAC Namecis-(1S,2R)-N-[2-(2-amino-2-oxoethyl)sulfanylphenyl]-2-(1-methylpyrazol-4-yl)cyclopropane-1-carboxamide
SMILESCn1cc([C@@H]2C[C@@H]2C(=O)Nc2ccccc2SCC(N)=O)cn1
InChIInChI=1S/C16H18N4O2S/c1-20-8-10(7-18-20)11-6-12(11)16(22)19-13-4-2-3-5-14(13)23-9-15(17)21/h2-5,7-8,11-12H,6,9H2,1H3,(H2,17,21)(H,19,22)/t11-,12-/m0/s1
InChIKeyKETVFRXJQCMPIO-RYUDHWBXSA-N
XLogP1.74
TPSA90.01 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500330.41
LogP ≤ 51.74
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

trans-(1R,2R)-N-(2-acetylphenyl)-2-(1-methylpyrazol-4-yl)cyclopropane-1-carboxamide
CID 95049899
2-[[2-(2-amino-2-oxoethyl)sulfanylphenyl]carbamoyl]cyclobutane-1-carboxylic acid
CID 120974553
(3R,4S)-4-(1-methylpyrazol-4-yl)-N-(2-methylsulfanylphenyl)pyrrolidine-3-carboxamide
CID 120917621
N-(2-cyclopentyloxyphenyl)-2-(1-methylpyrazol-4-yl)cyclopropane-1-carboxamide
CID 71935709
methyl 3-[[(1R,2S)-2-(1-methylpyrazol-4-yl)cyclopropanecarbonyl]amino]naphthalene-2-carboxylate
CID 95047778
cis-(1R,2S)-N-(1H-benzimidazol-2-yl)-2-(1-methylpyrazol-4-yl)cyclopropane-1-carboxamide
CID 95049896
(3R,4S)-N-[2-(1-methylimidazol-2-yl)sulfanylphenyl]-4-(1-methylpyrazol-4-yl)pyrrolidine-3-carboxamide;hydrochloride
CID 120929059
trans-(1R,2R)-N-[1-(2-amino-2-oxoethyl)piperidin-4-yl]-2-(1-methylpyrazol-4-yl)cyclopropane-1-carboxamide
CID 95590711
N-[2-(2-amino-2-oxoethyl)sulfanylphenyl]-4-methoxypyrrolidine-2-carboxamide
CID 61213324
(3R,4S)-4-(1-methylpyrazol-4-yl)-N-[2-(propan-2-ylcarbamoyl)phenyl]pyrrolidine-3-carboxamide;hydrochloride
CID 120921427
2-amino-N-(2-ethylsulfanylphenyl)cyclopropane-1-carboxamide
CID 82239236
trans-(1R,2R)-2-(1-methylpyrazol-4-yl)-N-(9H-xanthen-9-yl)cyclopropane-1-carboxamide
CID 95307559

Frequently Asked Questions

What is the IUPAC name of cis-(1S,2R)-N-[2-(2-amino-2-oxoethyl)sulfanylphenyl]-2-(1-methylpyrazol-4-yl)cyclopropane-1-carboxamide?
The IUPAC name of cis-(1S,2R)-N-[2-(2-amino-2-oxoethyl)sulfanylphenyl]-2-(1-methylpyrazol-4-yl)cyclopropane-1-carboxamide (CID 95234864) is cis-(1S,2R)-N-[2-(2-amino-2-oxoethyl)sulfanylphenyl]-2-(1-methylpyrazol-4-yl)cyclopropane-1-carboxamide.
What is the SMILES notation for cis-(1S,2R)-N-[2-(2-amino-2-oxoethyl)sulfanylphenyl]-2-(1-methylpyrazol-4-yl)cyclopropane-1-carboxamide?
The canonical SMILES for cis-(1S,2R)-N-[2-(2-amino-2-oxoethyl)sulfanylphenyl]-2-(1-methylpyrazol-4-yl)cyclopropane-1-carboxamide is Cn1cc([C@@H]2C[C@@H]2C(=O)Nc2ccccc2SCC(N)=O)cn1.
What is the InChIKey of cis-(1S,2R)-N-[2-(2-amino-2-oxoethyl)sulfanylphenyl]-2-(1-methylpyrazol-4-yl)cyclopropane-1-carboxamide?
The InChIKey is KETVFRXJQCMPIO-RYUDHWBXSA-N. The full InChI is InChI=1S/C16H18N4O2S/c1-20-8-10(7-18-20)11-6-12(11)16(22)19-13-4-2-3-5-14(13)23-9-15(17)21/h2-5,7-8,11-12H,6,9H2,1H3,(H2,17,21)(H,19,22)/t11-,12-/m0/s1.
What are the key properties of cis-(1S,2R)-N-[2-(2-amino-2-oxoethyl)sulfanylphenyl]-2-(1-methylpyrazol-4-yl)cyclopropane-1-carboxamide?
cis-(1S,2R)-N-[2-(2-amino-2-oxoethyl)sulfanylphenyl]-2-(1-methylpyrazol-4-yl)cyclopropane-1-carboxamide has a molecular weight of 330.41 g/mol, XLogP of 1.74, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for cis-(1S,2R)-N-[2-(2-amino-2-oxoethyl)sulfanylphenyl]-2-(1-methylpyrazol-4-yl)cyclopropane-1-carboxamide is sourced from PubChem (CID 95234864), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).