1-[3-[5-[(2-phenylacetyl)amino]-1,3,4-thiadiazol-2-yl]cyclopentyl]ethyl N'-methyl-N-(2-phenylacetyl)carbamimidothioate

C27H31N5O2S2 — CID 144630684

IUPAC1-[3-[5-[(2-phenylacetyl)amino]-1,3,4-thiadiazol-2-yl]cyclopentyl]ethyl N'-methyl-N-(2-phenylacetyl)carbamimidothioate
SMILESC/N=C(\NC(=O)Cc1ccccc1)SC(C)C1CCC(c2nnc(NC(=O)Cc3ccccc3)s2)C1
InChIInChI=1S/C27H31N5O2S2/c1-18(35-26(28-2)29-23(33)15-19-9-5-3-6-10-19)21-13-14-22(17-21)25-31-32-27(36-25)30-24(34)16-20-11-7-4-8-12-20/h3-12,18,21-22H,13-17H2,1-2H3,(H,28,29,33)(H,30,32,34)
InChIKeyXCFRJQLZIKFGGN-UHFFFAOYSA-N
MW521.71 g/mol
LogP5.07
Rot. Bonds8

About 1-[3-[5-[(2-phenylacetyl)amino]-1,3,4-thiadiazol-2-yl]cyclopentyl]ethyl N'-methyl-N-(2-phenylacetyl)carbamimidothioate

1-[3-[5-[(2-phenylacetyl)amino]-1,3,4-thiadiazol-2-yl]cyclopentyl]ethyl N'-methyl-N-(2-phenylacetyl)carbamimidothioate (PubChem CID 144630684) has the molecular formula C27H31N5O2S2 and a molecular weight of 521.71 g/mol. Its IUPAC name is 1-[3-[5-[(2-phenylacetyl)amino]-1,3,4-thiadiazol-2-yl]cyclopentyl]ethyl N'-methyl-N-(2-phenylacetyl)carbamimidothioate.

Molecular Properties

Compound Name1-[3-[5-[(2-phenylacetyl)amino]-1,3,4-thiadiazol-2-yl]cyclopentyl]ethyl N'-methyl-N-(2-phenylacetyl)carbamimidothioate
PubChem CID144630684
Molecular FormulaC27H31N5O2S2
Molecular Weight521.71 g/mol
Exact Mass521.19
IUPAC Name1-[3-[5-[(2-phenylacetyl)amino]-1,3,4-thiadiazol-2-yl]cyclopentyl]ethyl N'-methyl-N-(2-phenylacetyl)carbamimidothioate
SMILESC/N=C(\NC(=O)Cc1ccccc1)SC(C)C1CCC(c2nnc(NC(=O)Cc3ccccc3)s2)C1
InChIInChI=1S/C27H31N5O2S2/c1-18(35-26(28-2)29-23(33)15-19-9-5-3-6-10-19)21-13-14-22(17-21)25-31-32-27(36-25)30-24(34)16-20-11-7-4-8-12-20/h3-12,18,21-22H,13-17H2,1-2H3,(H,28,29,33)(H,30,32,34)
InChIKeyXCFRJQLZIKFGGN-UHFFFAOYSA-N
XLogP5.07
TPSA96.34 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500521.71
LogP ≤ 55.07
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1-[3-[5-[(2-phenylacetyl)amino]-1,3,4-thiadiazol-2-yl]cyclopentyl]ethyl N'-methyl-N-(2-phenylacetyl)carbamimidothioate?
The IUPAC name of 1-[3-[5-[(2-phenylacetyl)amino]-1,3,4-thiadiazol-2-yl]cyclopentyl]ethyl N'-methyl-N-(2-phenylacetyl)carbamimidothioate (CID 144630684) is 1-[3-[5-[(2-phenylacetyl)amino]-1,3,4-thiadiazol-2-yl]cyclopentyl]ethyl N'-methyl-N-(2-phenylacetyl)carbamimidothioate.
What is the SMILES notation for 1-[3-[5-[(2-phenylacetyl)amino]-1,3,4-thiadiazol-2-yl]cyclopentyl]ethyl N'-methyl-N-(2-phenylacetyl)carbamimidothioate?
The canonical SMILES for 1-[3-[5-[(2-phenylacetyl)amino]-1,3,4-thiadiazol-2-yl]cyclopentyl]ethyl N'-methyl-N-(2-phenylacetyl)carbamimidothioate is C/N=C(\NC(=O)Cc1ccccc1)SC(C)C1CCC(c2nnc(NC(=O)Cc3ccccc3)s2)C1.
What is the InChIKey of 1-[3-[5-[(2-phenylacetyl)amino]-1,3,4-thiadiazol-2-yl]cyclopentyl]ethyl N'-methyl-N-(2-phenylacetyl)carbamimidothioate?
The InChIKey is XCFRJQLZIKFGGN-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H31N5O2S2/c1-18(35-26(28-2)29-23(33)15-19-9-5-3-6-10-19)21-13-14-22(17-21)25-31-32-27(36-25)30-24(34)16-20-11-7-4-8-12-20/h3-12,18,21-22H,13-17H2,1-2H3,(H,28,29,33)(H,30,32,34).
What are the key properties of 1-[3-[5-[(2-phenylacetyl)amino]-1,3,4-thiadiazol-2-yl]cyclopentyl]ethyl N'-methyl-N-(2-phenylacetyl)carbamimidothioate?
1-[3-[5-[(2-phenylacetyl)amino]-1,3,4-thiadiazol-2-yl]cyclopentyl]ethyl N'-methyl-N-(2-phenylacetyl)carbamimidothioate has a molecular weight of 521.71 g/mol, XLogP of 5.07, 8 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3-[5-[(2-phenylacetyl)amino]-1,3,4-thiadiazol-2-yl]cyclopentyl]ethyl N'-methyl-N-(2-phenylacetyl)carbamimidothioate is sourced from PubChem (CID 144630684), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).