[1-[(2-chlorophenyl)methylamino]-3-(methylamino)-3-oxopropyl] N-(5-methyl-1,3,4-thiadiazol-2-yl)carbamate

C15H18ClN5O3S — CID 173001166

IUPAC[1-[(2-chlorophenyl)methylamino]-3-(methylamino)-3-oxopropyl] N-(5-methyl-1,3,4-thiadiazol-2-yl)carbamate
SMILESCNC(=O)CC(NCc1ccccc1Cl)OC(=O)Nc1nnc(C)s1
InChIInChI=1S/C15H18ClN5O3S/c1-9-20-21-14(25-9)19-15(23)24-13(7-12(22)17-2)18-8-10-5-3-4-6-11(10)16/h3-6,13,18H,7-8H2,1-2H3,(H,17,22)(H,19,21,23)
InChIKeyVEIFOFUGCARJFS-UHFFFAOYSA-N
MW383.86 g/mol
LogP2.30
Rot. Bonds7

About [1-[(2-chlorophenyl)methylamino]-3-(methylamino)-3-oxopropyl] N-(5-methyl-1,3,4-thiadiazol-2-yl)carbamate

[1-[(2-chlorophenyl)methylamino]-3-(methylamino)-3-oxopropyl] N-(5-methyl-1,3,4-thiadiazol-2-yl)carbamate (PubChem CID 173001166) has the molecular formula C15H18ClN5O3S and a molecular weight of 383.86 g/mol. Its IUPAC name is [1-[(2-chlorophenyl)methylamino]-3-(methylamino)-3-oxopropyl] N-(5-methyl-1,3,4-thiadiazol-2-yl)carbamate.

Molecular Properties

Compound Name[1-[(2-chlorophenyl)methylamino]-3-(methylamino)-3-oxopropyl] N-(5-methyl-1,3,4-thiadiazol-2-yl)carbamate
PubChem CID173001166
Molecular FormulaC15H18ClN5O3S
Molecular Weight383.86 g/mol
Exact Mass383.08
IUPAC Name[1-[(2-chlorophenyl)methylamino]-3-(methylamino)-3-oxopropyl] N-(5-methyl-1,3,4-thiadiazol-2-yl)carbamate
SMILESCNC(=O)CC(NCc1ccccc1Cl)OC(=O)Nc1nnc(C)s1
InChIInChI=1S/C15H18ClN5O3S/c1-9-20-21-14(25-9)19-15(23)24-13(7-12(22)17-2)18-8-10-5-3-4-6-11(10)16/h3-6,13,18H,7-8H2,1-2H3,(H,17,22)(H,19,21,23)
InChIKeyVEIFOFUGCARJFS-UHFFFAOYSA-N
XLogP2.30
TPSA105.24 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500383.86
LogP ≤ 52.30
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

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Related Compounds

[1-[(2-chlorophenyl)methylamino]-3-(methylamino)-3-oxopropyl] N-(4-methyl-1,3-benzothiazol-2-yl)carbamate
CID 173001172
[4-amino-1-[(2-chlorophenyl)methylamino]-4-oxobutan-2-yl] N-(5-methyl-1,3,4-thiadiazol-2-yl)carbamate
CID 90762547
4-[(2-chlorophenyl)methoxy]-N-(5-methyl-1,3,4-thiadiazol-2-yl)benzamide
CID 8814346
[4-amino-1-[(2-chlorophenyl)methylamino]-4-oxobutan-2-yl] N-(5-phenyl-1,3,4-thiadiazol-2-yl)carbamate
CID 90756818
N-(2-ethylphenyl)-N'-(5-methyl-1,3,4-thiadiazol-2-yl)oxamide
CID 9402959
N-[5-[2-[(2-chlorophenyl)methylamino]-2-oxoethyl]sulfanyl-1,3,4-thiadiazol-2-yl]-4-methylbenzamide
CID 40833310
2-(2-chlorophenyl)-N-(5-propyl-1,3,4-thiadiazol-2-yl)acetamide
CID 34107644
5-[(2-chlorophenyl)methoxy]-1-methyl-N-(5-methyl-1,3,4-thiadiazol-2-yl)-4-oxopyridine-2-carboxamide
CID 51052837
3-(2,3-dichlorophenoxy)-N-(5-methyl-1,3,4-thiadiazol-2-yl)propanamide
CID 51117559
1-(2-chlorophenyl)-N-[(5-methyl-1,3,4-thiadiazol-2-yl)methyl]methanamine
CID 103992259
2-chloro-N-[4-methylsulfanyl-1-[(5-methyl-1,3,4-thiadiazol-2-yl)amino]-1-oxobutan-2-yl]benzamide
CID 51154396
6-chloro-N-(5-methyl-1,3,4-thiadiazol-2-yl)pyridine-2-carboxamide
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Frequently Asked Questions

What is the IUPAC name of [1-[(2-chlorophenyl)methylamino]-3-(methylamino)-3-oxopropyl] N-(5-methyl-1,3,4-thiadiazol-2-yl)carbamate?
The IUPAC name of [1-[(2-chlorophenyl)methylamino]-3-(methylamino)-3-oxopropyl] N-(5-methyl-1,3,4-thiadiazol-2-yl)carbamate (CID 173001166) is [1-[(2-chlorophenyl)methylamino]-3-(methylamino)-3-oxopropyl] N-(5-methyl-1,3,4-thiadiazol-2-yl)carbamate.
What is the SMILES notation for [1-[(2-chlorophenyl)methylamino]-3-(methylamino)-3-oxopropyl] N-(5-methyl-1,3,4-thiadiazol-2-yl)carbamate?
The canonical SMILES for [1-[(2-chlorophenyl)methylamino]-3-(methylamino)-3-oxopropyl] N-(5-methyl-1,3,4-thiadiazol-2-yl)carbamate is CNC(=O)CC(NCc1ccccc1Cl)OC(=O)Nc1nnc(C)s1.
What is the InChIKey of [1-[(2-chlorophenyl)methylamino]-3-(methylamino)-3-oxopropyl] N-(5-methyl-1,3,4-thiadiazol-2-yl)carbamate?
The InChIKey is VEIFOFUGCARJFS-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H18ClN5O3S/c1-9-20-21-14(25-9)19-15(23)24-13(7-12(22)17-2)18-8-10-5-3-4-6-11(10)16/h3-6,13,18H,7-8H2,1-2H3,(H,17,22)(H,19,21,23).
What are the key properties of [1-[(2-chlorophenyl)methylamino]-3-(methylamino)-3-oxopropyl] N-(5-methyl-1,3,4-thiadiazol-2-yl)carbamate?
[1-[(2-chlorophenyl)methylamino]-3-(methylamino)-3-oxopropyl] N-(5-methyl-1,3,4-thiadiazol-2-yl)carbamate has a molecular weight of 383.86 g/mol, XLogP of 2.30, 7 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [1-[(2-chlorophenyl)methylamino]-3-(methylamino)-3-oxopropyl] N-(5-methyl-1,3,4-thiadiazol-2-yl)carbamate is sourced from PubChem (CID 173001166), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).