1-[[2-[[5-(2-chlorophenyl)-1,3,4-oxadiazol-2-yl]sulfanyl]acetyl]amino]-3-[(2R)-1-methoxypropan-2-yl]thiourea

C15H18ClN5O3S2 — CID 9478713

IUPAC1-[[2-[[5-(2-chlorophenyl)-1,3,4-oxadiazol-2-yl]sulfanyl]acetyl]amino]-3-[(2R)-1-methoxypropan-2-yl]thiourea
SMILESCOC[C@@H](C)NC(=S)NNC(=O)CSc1nnc(-c2ccccc2Cl)o1
InChIInChI=1S/C15H18ClN5O3S2/c1-9(7-23-2)17-14(25)20-18-12(22)8-26-15-21-19-13(24-15)10-5-3-4-6-11(10)16/h3-6,9H,7-8H2,1-2H3,(H,18,22)(H2,17,20,25)/t9-/m1/s1
InChIKeyQSTOQCYWTAUSMZ-SECBINFHSA-N
MW415.93 g/mol
LogP2.01
Rot. Bonds7

About 1-[[2-[[5-(2-chlorophenyl)-1,3,4-oxadiazol-2-yl]sulfanyl]acetyl]amino]-3-[(2R)-1-methoxypropan-2-yl]thiourea

1-[[2-[[5-(2-chlorophenyl)-1,3,4-oxadiazol-2-yl]sulfanyl]acetyl]amino]-3-[(2R)-1-methoxypropan-2-yl]thiourea (PubChem CID 9478713) has the molecular formula C15H18ClN5O3S2 and a molecular weight of 415.93 g/mol. Its IUPAC name is 1-[[2-[[5-(2-chlorophenyl)-1,3,4-oxadiazol-2-yl]sulfanyl]acetyl]amino]-3-[(2R)-1-methoxypropan-2-yl]thiourea.

Molecular Properties

Compound Name1-[[2-[[5-(2-chlorophenyl)-1,3,4-oxadiazol-2-yl]sulfanyl]acetyl]amino]-3-[(2R)-1-methoxypropan-2-yl]thiourea
PubChem CID9478713
Molecular FormulaC15H18ClN5O3S2
Molecular Weight415.93 g/mol
Exact Mass415.05
IUPAC Name1-[[2-[[5-(2-chlorophenyl)-1,3,4-oxadiazol-2-yl]sulfanyl]acetyl]amino]-3-[(2R)-1-methoxypropan-2-yl]thiourea
SMILESCOC[C@@H](C)NC(=S)NNC(=O)CSc1nnc(-c2ccccc2Cl)o1
InChIInChI=1S/C15H18ClN5O3S2/c1-9(7-23-2)17-14(25)20-18-12(22)8-26-15-21-19-13(24-15)10-5-3-4-6-11(10)16/h3-6,9H,7-8H2,1-2H3,(H,18,22)(H2,17,20,25)/t9-/m1/s1
InChIKeyQSTOQCYWTAUSMZ-SECBINFHSA-N
XLogP2.01
TPSA101.31 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500415.93
LogP ≤ 52.01
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

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Related Compounds

2-[[5-(2-chlorophenyl)-1,3,4-oxadiazol-2-yl]sulfanyl]-N-[(2S)-1-hydroxybutan-2-yl]acetamide
CID 155951178
2-[[5-(furan-2-yl)-1,3,4-oxadiazol-2-yl]sulfanyl]-N-[(2S)-1-methoxypropan-2-yl]acetamide
CID 8851381
2-[[5-(2-chlorophenyl)-1,3,4-oxadiazol-2-yl]sulfanyl]-N-(cyclopropylmethyl)acetamide
CID 78846287
2-[[5-(2-chlorophenyl)-1,3,4-oxadiazol-2-yl]sulfanyl]-N-[1-(3,4-dimethylphenyl)ethyl]acetamide
CID 78863259
2-[[5-(4-methoxyphenyl)-1,3,4-oxadiazol-2-yl]sulfanyl]-N-[(2R)-1-methoxypropan-2-yl]acetamide
CID 7170628
2-[[5-(2-chlorophenyl)-1,3,4-oxadiazol-2-yl]sulfanyl]-N-[(1R)-1-(2-methoxy-5-methylphenyl)ethyl]acetamide
CID 9262700
2-[[5-(2-chlorophenyl)-1,3,4-oxadiazol-2-yl]sulfanyl]-N-[(4-methoxyphenyl)methyl]acetamide
CID 9165928
ethyl 2-[[2-[[5-(2-chlorophenyl)-1,3,4-oxadiazol-2-yl]sulfanyl]acetyl]amino]acetate
CID 3856127
2-[[5-(2-chlorophenyl)-1,3,4-oxadiazol-2-yl]sulfanyl]-N-cyclopropylacetamide
CID 9165636
2-[[5-(2-chlorophenyl)-1,3,4-oxadiazol-2-yl]sulfanyl]-N-(3,4,5-trimethoxyphenyl)acetamide
CID 4222244
N-[(1S)-1-(2-chlorophenyl)ethyl]-2-[[5-(2-methylphenyl)-1,3,4-oxadiazol-2-yl]sulfanyl]acetamide
CID 7418369
N-[(2R)-butan-2-yl]-2-[[5-(2-methylphenyl)-1,3,4-oxadiazol-2-yl]sulfanyl]acetamide
CID 7682945

Frequently Asked Questions

What is the IUPAC name of 1-[[2-[[5-(2-chlorophenyl)-1,3,4-oxadiazol-2-yl]sulfanyl]acetyl]amino]-3-[(2R)-1-methoxypropan-2-yl]thiourea?
The IUPAC name of 1-[[2-[[5-(2-chlorophenyl)-1,3,4-oxadiazol-2-yl]sulfanyl]acetyl]amino]-3-[(2R)-1-methoxypropan-2-yl]thiourea (CID 9478713) is 1-[[2-[[5-(2-chlorophenyl)-1,3,4-oxadiazol-2-yl]sulfanyl]acetyl]amino]-3-[(2R)-1-methoxypropan-2-yl]thiourea.
What is the SMILES notation for 1-[[2-[[5-(2-chlorophenyl)-1,3,4-oxadiazol-2-yl]sulfanyl]acetyl]amino]-3-[(2R)-1-methoxypropan-2-yl]thiourea?
The canonical SMILES for 1-[[2-[[5-(2-chlorophenyl)-1,3,4-oxadiazol-2-yl]sulfanyl]acetyl]amino]-3-[(2R)-1-methoxypropan-2-yl]thiourea is COC[C@@H](C)NC(=S)NNC(=O)CSc1nnc(-c2ccccc2Cl)o1.
What is the InChIKey of 1-[[2-[[5-(2-chlorophenyl)-1,3,4-oxadiazol-2-yl]sulfanyl]acetyl]amino]-3-[(2R)-1-methoxypropan-2-yl]thiourea?
The InChIKey is QSTOQCYWTAUSMZ-SECBINFHSA-N. The full InChI is InChI=1S/C15H18ClN5O3S2/c1-9(7-23-2)17-14(25)20-18-12(22)8-26-15-21-19-13(24-15)10-5-3-4-6-11(10)16/h3-6,9H,7-8H2,1-2H3,(H,18,22)(H2,17,20,25)/t9-/m1/s1.
What are the key properties of 1-[[2-[[5-(2-chlorophenyl)-1,3,4-oxadiazol-2-yl]sulfanyl]acetyl]amino]-3-[(2R)-1-methoxypropan-2-yl]thiourea?
1-[[2-[[5-(2-chlorophenyl)-1,3,4-oxadiazol-2-yl]sulfanyl]acetyl]amino]-3-[(2R)-1-methoxypropan-2-yl]thiourea has a molecular weight of 415.93 g/mol, XLogP of 2.01, 7 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[[2-[[5-(2-chlorophenyl)-1,3,4-oxadiazol-2-yl]sulfanyl]acetyl]amino]-3-[(2R)-1-methoxypropan-2-yl]thiourea is sourced from PubChem (CID 9478713), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).