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

C20H21ClN4O3S — CID 173001172

IUPAC[1-[(2-chlorophenyl)methylamino]-3-(methylamino)-3-oxopropyl] N-(4-methyl-1,3-benzothiazol-2-yl)carbamate
SMILESCNC(=O)CC(NCc1ccccc1Cl)OC(=O)Nc1nc2c(C)cccc2s1
InChIInChI=1S/C20H21ClN4O3S/c1-12-6-5-9-15-18(12)24-19(29-15)25-20(27)28-17(10-16(26)22-2)23-11-13-7-3-4-8-14(13)21/h3-9,17,23H,10-11H2,1-2H3,(H,22,26)(H,24,25,27)
InChIKeyBXYVDUNSRTYADA-UHFFFAOYSA-N
MW432.93 g/mol
LogP4.06
Rot. Bonds7

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

[1-[(2-chlorophenyl)methylamino]-3-(methylamino)-3-oxopropyl] N-(4-methyl-1,3-benzothiazol-2-yl)carbamate (PubChem CID 173001172) has the molecular formula C20H21ClN4O3S and a molecular weight of 432.93 g/mol. Its IUPAC name is [1-[(2-chlorophenyl)methylamino]-3-(methylamino)-3-oxopropyl] N-(4-methyl-1,3-benzothiazol-2-yl)carbamate.

Molecular Properties

Compound Name[1-[(2-chlorophenyl)methylamino]-3-(methylamino)-3-oxopropyl] N-(4-methyl-1,3-benzothiazol-2-yl)carbamate
PubChem CID173001172
Molecular FormulaC20H21ClN4O3S
Molecular Weight432.93 g/mol
Exact Mass432.10
IUPAC Name[1-[(2-chlorophenyl)methylamino]-3-(methylamino)-3-oxopropyl] N-(4-methyl-1,3-benzothiazol-2-yl)carbamate
SMILESCNC(=O)CC(NCc1ccccc1Cl)OC(=O)Nc1nc2c(C)cccc2s1
InChIInChI=1S/C20H21ClN4O3S/c1-12-6-5-9-15-18(12)24-19(29-15)25-20(27)28-17(10-16(26)22-2)23-11-13-7-3-4-8-14(13)21/h3-9,17,23H,10-11H2,1-2H3,(H,22,26)(H,24,25,27)
InChIKeyBXYVDUNSRTYADA-UHFFFAOYSA-N
XLogP4.06
TPSA92.35 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500432.93
LogP ≤ 54.06
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of [1-[(2-chlorophenyl)methylamino]-3-(methylamino)-3-oxopropyl] N-(4-methyl-1,3-benzothiazol-2-yl)carbamate?
The IUPAC name of [1-[(2-chlorophenyl)methylamino]-3-(methylamino)-3-oxopropyl] N-(4-methyl-1,3-benzothiazol-2-yl)carbamate (CID 173001172) is [1-[(2-chlorophenyl)methylamino]-3-(methylamino)-3-oxopropyl] N-(4-methyl-1,3-benzothiazol-2-yl)carbamate.
What is the SMILES notation for [1-[(2-chlorophenyl)methylamino]-3-(methylamino)-3-oxopropyl] N-(4-methyl-1,3-benzothiazol-2-yl)carbamate?
The canonical SMILES for [1-[(2-chlorophenyl)methylamino]-3-(methylamino)-3-oxopropyl] N-(4-methyl-1,3-benzothiazol-2-yl)carbamate is CNC(=O)CC(NCc1ccccc1Cl)OC(=O)Nc1nc2c(C)cccc2s1.
What is the InChIKey of [1-[(2-chlorophenyl)methylamino]-3-(methylamino)-3-oxopropyl] N-(4-methyl-1,3-benzothiazol-2-yl)carbamate?
The InChIKey is BXYVDUNSRTYADA-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H21ClN4O3S/c1-12-6-5-9-15-18(12)24-19(29-15)25-20(27)28-17(10-16(26)22-2)23-11-13-7-3-4-8-14(13)21/h3-9,17,23H,10-11H2,1-2H3,(H,22,26)(H,24,25,27).
What are the key properties of [1-[(2-chlorophenyl)methylamino]-3-(methylamino)-3-oxopropyl] N-(4-methyl-1,3-benzothiazol-2-yl)carbamate?
[1-[(2-chlorophenyl)methylamino]-3-(methylamino)-3-oxopropyl] N-(4-methyl-1,3-benzothiazol-2-yl)carbamate has a molecular weight of 432.93 g/mol, XLogP of 4.06, 7 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [1-[(2-chlorophenyl)methylamino]-3-(methylamino)-3-oxopropyl] N-(4-methyl-1,3-benzothiazol-2-yl)carbamate is sourced from PubChem (CID 173001172), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).