2-[[5-(cyclohexylamino)-1,3,4-thiadiazol-2-yl]sulfanyl]-N-[[4-(dimethylamino)phenyl]methyl]acetamide

C19H27N5OS2 — CID 27918639

IUPAC2-[[5-(cyclohexylamino)-1,3,4-thiadiazol-2-yl]sulfanyl]-N-[[4-(dimethylamino)phenyl]methyl]acetamide
SMILESCN(C)c1ccc(CNC(=O)CSc2nnc(NC3CCCCC3)s2)cc1
InChIInChI=1S/C19H27N5OS2/c1-24(2)16-10-8-14(9-11-16)12-20-17(25)13-26-19-23-22-18(27-19)21-15-6-4-3-5-7-15/h8-11,15H,3-7,12-13H2,1-2H3,(H,20,25)(H,21,22)
InChIKeyVHCIZXQHZKBSSK-UHFFFAOYSA-N
MW405.59 g/mol
LogP3.76
Rot. Bonds8

About 2-[[5-(cyclohexylamino)-1,3,4-thiadiazol-2-yl]sulfanyl]-N-[[4-(dimethylamino)phenyl]methyl]acetamide

2-[[5-(cyclohexylamino)-1,3,4-thiadiazol-2-yl]sulfanyl]-N-[[4-(dimethylamino)phenyl]methyl]acetamide (PubChem CID 27918639) has the molecular formula C19H27N5OS2 and a molecular weight of 405.59 g/mol. Its IUPAC name is 2-[[5-(cyclohexylamino)-1,3,4-thiadiazol-2-yl]sulfanyl]-N-[[4-(dimethylamino)phenyl]methyl]acetamide.

Molecular Properties

Compound Name2-[[5-(cyclohexylamino)-1,3,4-thiadiazol-2-yl]sulfanyl]-N-[[4-(dimethylamino)phenyl]methyl]acetamide
PubChem CID27918639
Molecular FormulaC19H27N5OS2
Molecular Weight405.59 g/mol
Exact Mass405.17
IUPAC Name2-[[5-(cyclohexylamino)-1,3,4-thiadiazol-2-yl]sulfanyl]-N-[[4-(dimethylamino)phenyl]methyl]acetamide
SMILESCN(C)c1ccc(CNC(=O)CSc2nnc(NC3CCCCC3)s2)cc1
InChIInChI=1S/C19H27N5OS2/c1-24(2)16-10-8-14(9-11-16)12-20-17(25)13-26-19-23-22-18(27-19)21-15-6-4-3-5-7-15/h8-11,15H,3-7,12-13H2,1-2H3,(H,20,25)(H,21,22)
InChIKeyVHCIZXQHZKBSSK-UHFFFAOYSA-N
XLogP3.76
TPSA70.15 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500405.59
LogP ≤ 53.76
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_E(186)', 'substructure': 'N/A'}

Analyze 2-[[5-(cyclohexylamino)-1,3,4-thiadiazol-2-yl]sulfanyl]-N-[[4-(dimethylamino)phenyl]methyl]acetamide with MolForge

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Related Compounds

methyl 4-[[[2-[[5-(cyclopropylamino)-1,3,4-thiadiazol-2-yl]sulfanyl]acetyl]amino]methyl]benzoate
CID 8674451
2-[[5-(cyclohexylamino)-1,3,4-thiadiazol-2-yl]sulfanyl]-N-[(3-methoxyphenyl)methyl]acetamide
CID 37135758
N-benzyl-2-[[5-[(2-methylcyclohexyl)amino]-1,3,4-thiadiazol-2-yl]sulfanyl]acetamide
CID 4878495
2-[[5-(cyclohexylamino)-1,3,4-thiadiazol-2-yl]sulfanyl]-N-cyclopropylacetamide
CID 17402396
2-[[5-(3-chloro-4-methylanilino)-1,3,4-thiadiazol-2-yl]sulfanyl]-N-[[4-(dimethylamino)phenyl]methyl]acetamide
CID 27062076
2-[[5-(cyclohexylamino)-1,3,4-thiadiazol-2-yl]sulfanyl]-N-(2-methylphenyl)acetamide
CID 36540804
N-(4-tert-butylphenyl)-2-[[5-(cyclohexylamino)-1,3,4-thiadiazol-2-yl]sulfanyl]acetamide
CID 2435052
2-[[5-(cyclopropylamino)-1,3,4-thiadiazol-2-yl]sulfanyl]-N-[2-(4-propan-2-ylphenyl)ethyl]acetamide
CID 8633075
(Z)-N-benzyl-2-cyano-4-[[5-(cyclohexylamino)-1,3,4-thiadiazol-2-yl]sulfanyl]-3-hydroxybut-2-enamide
CID 54680624
2-[[5-(cyclohexylamino)-1,3,4-thiadiazol-2-yl]sulfanyl]-N-(2-methylpropylcarbamoyl)acetamide
CID 40608994
N-[2-[[5-(cyclohexylamino)-1,3,4-thiadiazol-2-yl]sulfanyl]acetyl]furan-2-carboxamide
CID 17460426
2-[[5-(cyclopropylamino)-1,3,4-thiadiazol-2-yl]sulfanyl]-N-[(2-methoxyphenyl)methyl]acetamide
CID 8674414

Frequently Asked Questions

What is the IUPAC name of 2-[[5-(cyclohexylamino)-1,3,4-thiadiazol-2-yl]sulfanyl]-N-[[4-(dimethylamino)phenyl]methyl]acetamide?
The IUPAC name of 2-[[5-(cyclohexylamino)-1,3,4-thiadiazol-2-yl]sulfanyl]-N-[[4-(dimethylamino)phenyl]methyl]acetamide (CID 27918639) is 2-[[5-(cyclohexylamino)-1,3,4-thiadiazol-2-yl]sulfanyl]-N-[[4-(dimethylamino)phenyl]methyl]acetamide.
What is the SMILES notation for 2-[[5-(cyclohexylamino)-1,3,4-thiadiazol-2-yl]sulfanyl]-N-[[4-(dimethylamino)phenyl]methyl]acetamide?
The canonical SMILES for 2-[[5-(cyclohexylamino)-1,3,4-thiadiazol-2-yl]sulfanyl]-N-[[4-(dimethylamino)phenyl]methyl]acetamide is CN(C)c1ccc(CNC(=O)CSc2nnc(NC3CCCCC3)s2)cc1.
What is the InChIKey of 2-[[5-(cyclohexylamino)-1,3,4-thiadiazol-2-yl]sulfanyl]-N-[[4-(dimethylamino)phenyl]methyl]acetamide?
The InChIKey is VHCIZXQHZKBSSK-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H27N5OS2/c1-24(2)16-10-8-14(9-11-16)12-20-17(25)13-26-19-23-22-18(27-19)21-15-6-4-3-5-7-15/h8-11,15H,3-7,12-13H2,1-2H3,(H,20,25)(H,21,22).
What are the key properties of 2-[[5-(cyclohexylamino)-1,3,4-thiadiazol-2-yl]sulfanyl]-N-[[4-(dimethylamino)phenyl]methyl]acetamide?
2-[[5-(cyclohexylamino)-1,3,4-thiadiazol-2-yl]sulfanyl]-N-[[4-(dimethylamino)phenyl]methyl]acetamide has a molecular weight of 405.59 g/mol, XLogP of 3.76, 8 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[5-(cyclohexylamino)-1,3,4-thiadiazol-2-yl]sulfanyl]-N-[[4-(dimethylamino)phenyl]methyl]acetamide is sourced from PubChem (CID 27918639), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).