1-[(S)-(3-chlorophenyl)-cyclopentylmethyl]-3-[5-[(2R)-oxolan-2-yl]-1,3,4-thiadiazol-2-yl]urea

C19H23ClN4O2S — CID 170578911

IUPAC1-[(S)-(3-chlorophenyl)-cyclopentylmethyl]-3-[5-[(2R)-oxolan-2-yl]-1,3,4-thiadiazol-2-yl]urea
SMILESO=C(Nc1nnc([C@H]2CCCO2)s1)N[C@H](c1cccc(Cl)c1)C1CCCC1
InChIInChI=1S/C19H23ClN4O2S/c20-14-8-3-7-13(11-14)16(12-5-1-2-6-12)21-18(25)22-19-24-23-17(27-19)15-9-4-10-26-15/h3,7-8,11-12,15-16H,1-2,4-6,9-10H2,(H2,21,22,24,25)/t15-,16+/m1/s1
InChIKeyJVKJDMQAMHLASD-CVEARBPZSA-N
MW406.94 g/mol
LogP5.10
Rot. Bonds5

About 1-[(S)-(3-chlorophenyl)-cyclopentylmethyl]-3-[5-[(2R)-oxolan-2-yl]-1,3,4-thiadiazol-2-yl]urea

1-[(S)-(3-chlorophenyl)-cyclopentylmethyl]-3-[5-[(2R)-oxolan-2-yl]-1,3,4-thiadiazol-2-yl]urea (PubChem CID 170578911) has the molecular formula C19H23ClN4O2S and a molecular weight of 406.94 g/mol. Its IUPAC name is 1-[(S)-(3-chlorophenyl)-cyclopentylmethyl]-3-[5-[(2R)-oxolan-2-yl]-1,3,4-thiadiazol-2-yl]urea.

Molecular Properties

Compound Name1-[(S)-(3-chlorophenyl)-cyclopentylmethyl]-3-[5-[(2R)-oxolan-2-yl]-1,3,4-thiadiazol-2-yl]urea
PubChem CID170578911
Molecular FormulaC19H23ClN4O2S
Molecular Weight406.94 g/mol
Exact Mass406.12
IUPAC Name1-[(S)-(3-chlorophenyl)-cyclopentylmethyl]-3-[5-[(2R)-oxolan-2-yl]-1,3,4-thiadiazol-2-yl]urea
SMILESO=C(Nc1nnc([C@H]2CCCO2)s1)N[C@H](c1cccc(Cl)c1)C1CCCC1
InChIInChI=1S/C19H23ClN4O2S/c20-14-8-3-7-13(11-14)16(12-5-1-2-6-12)21-18(25)22-19-24-23-17(27-19)15-9-4-10-26-15/h3,7-8,11-12,15-16H,1-2,4-6,9-10H2,(H2,21,22,24,25)/t15-,16+/m1/s1
InChIKeyJVKJDMQAMHLASD-CVEARBPZSA-N
XLogP5.10
TPSA76.14 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500406.94
LogP ≤ 55.10
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 1-[(S)-(3-chlorophenyl)-cyclopentylmethyl]-3-[5-[(2R)-oxolan-2-yl]-1,3,4-thiadiazol-2-yl]urea?
The IUPAC name of 1-[(S)-(3-chlorophenyl)-cyclopentylmethyl]-3-[5-[(2R)-oxolan-2-yl]-1,3,4-thiadiazol-2-yl]urea (CID 170578911) is 1-[(S)-(3-chlorophenyl)-cyclopentylmethyl]-3-[5-[(2R)-oxolan-2-yl]-1,3,4-thiadiazol-2-yl]urea.
What is the SMILES notation for 1-[(S)-(3-chlorophenyl)-cyclopentylmethyl]-3-[5-[(2R)-oxolan-2-yl]-1,3,4-thiadiazol-2-yl]urea?
The canonical SMILES for 1-[(S)-(3-chlorophenyl)-cyclopentylmethyl]-3-[5-[(2R)-oxolan-2-yl]-1,3,4-thiadiazol-2-yl]urea is O=C(Nc1nnc([C@H]2CCCO2)s1)N[C@H](c1cccc(Cl)c1)C1CCCC1.
What is the InChIKey of 1-[(S)-(3-chlorophenyl)-cyclopentylmethyl]-3-[5-[(2R)-oxolan-2-yl]-1,3,4-thiadiazol-2-yl]urea?
The InChIKey is JVKJDMQAMHLASD-CVEARBPZSA-N. The full InChI is InChI=1S/C19H23ClN4O2S/c20-14-8-3-7-13(11-14)16(12-5-1-2-6-12)21-18(25)22-19-24-23-17(27-19)15-9-4-10-26-15/h3,7-8,11-12,15-16H,1-2,4-6,9-10H2,(H2,21,22,24,25)/t15-,16+/m1/s1.
What are the key properties of 1-[(S)-(3-chlorophenyl)-cyclopentylmethyl]-3-[5-[(2R)-oxolan-2-yl]-1,3,4-thiadiazol-2-yl]urea?
1-[(S)-(3-chlorophenyl)-cyclopentylmethyl]-3-[5-[(2R)-oxolan-2-yl]-1,3,4-thiadiazol-2-yl]urea has a molecular weight of 406.94 g/mol, XLogP of 5.10, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(S)-(3-chlorophenyl)-cyclopentylmethyl]-3-[5-[(2R)-oxolan-2-yl]-1,3,4-thiadiazol-2-yl]urea is sourced from PubChem (CID 170578911), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).