2-chloro-N-(3-methylbutyl)-N-[2-[(4-methyl-1,3-thiazol-2-yl)amino]-2-oxoethyl]propanamide

C14H22ClN3O2S — CID 4052949

IUPAC2-chloro-N-(3-methylbutyl)-N-[2-[(4-methyl-1,3-thiazol-2-yl)amino]-2-oxoethyl]propanamide
SMILESCc1csc(NC(=O)CN(CCC(C)C)C(=O)C(C)Cl)n1
InChIInChI=1S/C14H22ClN3O2S/c1-9(2)5-6-18(13(20)11(4)15)7-12(19)17-14-16-10(3)8-21-14/h8-9,11H,5-7H2,1-4H3,(H,16,17,19)
InChIKeyWTRMBCSXWQRDFQ-UHFFFAOYSA-N
MW331.87 g/mol
LogP2.89
Rot. Bonds7

About 2-chloro-N-(3-methylbutyl)-N-[2-[(4-methyl-1,3-thiazol-2-yl)amino]-2-oxoethyl]propanamide

2-chloro-N-(3-methylbutyl)-N-[2-[(4-methyl-1,3-thiazol-2-yl)amino]-2-oxoethyl]propanamide (PubChem CID 4052949) has the molecular formula C14H22ClN3O2S and a molecular weight of 331.87 g/mol. Its IUPAC name is 2-chloro-N-(3-methylbutyl)-N-[2-[(4-methyl-1,3-thiazol-2-yl)amino]-2-oxoethyl]propanamide.

Molecular Properties

Compound Name2-chloro-N-(3-methylbutyl)-N-[2-[(4-methyl-1,3-thiazol-2-yl)amino]-2-oxoethyl]propanamide
PubChem CID4052949
Molecular FormulaC14H22ClN3O2S
Molecular Weight331.87 g/mol
Exact Mass331.11
IUPAC Name2-chloro-N-(3-methylbutyl)-N-[2-[(4-methyl-1,3-thiazol-2-yl)amino]-2-oxoethyl]propanamide
SMILESCc1csc(NC(=O)CN(CCC(C)C)C(=O)C(C)Cl)n1
InChIInChI=1S/C14H22ClN3O2S/c1-9(2)5-6-18(13(20)11(4)15)7-12(19)17-14-16-10(3)8-21-14/h8-9,11H,5-7H2,1-4H3,(H,16,17,19)
InChIKeyWTRMBCSXWQRDFQ-UHFFFAOYSA-N
XLogP2.89
TPSA62.30 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500331.87
LogP ≤ 52.89
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

2-chloro-N-(3-methylbutyl)-N-[2-oxo-2-(1,3-thiazol-2-ylamino)ethyl]propanamide
CID 3412435
N-(3-methylbutyl)-N-[2-[(4-methyl-1,3-thiazol-2-yl)amino]-2-oxoethyl]nonanamide
CID 4188240
3,5,5-trimethyl-N-(3-methylbutyl)-N-[2-[(4-methyl-1,3-thiazol-2-yl)amino]-2-oxoethyl]hexanamide
CID 4069257
N-(3-methylbutyl)-N-[2-[(4-methyl-1,3-thiazol-2-yl)amino]-2-oxoethyl]naphthalene-2-carboxamide
CID 4164205
N-(3-methylbutyl)-N-[2-[(4-methyl-1,3-thiazol-2-yl)amino]-2-oxoethyl]-4-nitrobenzamide
CID 3460973
3-methoxy-N-(3-methylbutyl)-N-[2-[(4-methyl-1,3-thiazol-2-yl)amino]-2-oxoethyl]benzamide
CID 5009561
2-chloro-N-(3-methylbutyl)-N-[2-[(5-methyl-1,2-oxazol-3-yl)amino]-2-oxoethyl]propanamide
CID 4167041
N-(3-methylbutyl)-N-[2-[(4-methyl-1,3-thiazol-2-yl)amino]-2-oxoethyl]-3-(4-nitrophenyl)prop-2-enamide
CID 4054310
2-[(3-amino-4-methylpentyl)-methylamino]-N-(4-methyl-1,3-thiazol-2-yl)acetamide
CID 81491242
2-[[2-[(4-methyl-1,3-thiazol-2-yl)amino]-2-oxoethyl]-propan-2-ylamino]acetic acid
CID 60839667
2-[[2-[(4-methyl-1,3-thiazol-2-yl)amino]-2-oxoethyl]-propan-2-ylamino]acetamide
CID 47124647
2-[ethyl-[2-oxo-2-(propan-2-ylamino)ethyl]amino]-N-(4-methyl-1,3-thiazol-2-yl)acetamide
CID 47123357

Frequently Asked Questions

What is the IUPAC name of 2-chloro-N-(3-methylbutyl)-N-[2-[(4-methyl-1,3-thiazol-2-yl)amino]-2-oxoethyl]propanamide?
The IUPAC name of 2-chloro-N-(3-methylbutyl)-N-[2-[(4-methyl-1,3-thiazol-2-yl)amino]-2-oxoethyl]propanamide (CID 4052949) is 2-chloro-N-(3-methylbutyl)-N-[2-[(4-methyl-1,3-thiazol-2-yl)amino]-2-oxoethyl]propanamide.
What is the SMILES notation for 2-chloro-N-(3-methylbutyl)-N-[2-[(4-methyl-1,3-thiazol-2-yl)amino]-2-oxoethyl]propanamide?
The canonical SMILES for 2-chloro-N-(3-methylbutyl)-N-[2-[(4-methyl-1,3-thiazol-2-yl)amino]-2-oxoethyl]propanamide is Cc1csc(NC(=O)CN(CCC(C)C)C(=O)C(C)Cl)n1.
What is the InChIKey of 2-chloro-N-(3-methylbutyl)-N-[2-[(4-methyl-1,3-thiazol-2-yl)amino]-2-oxoethyl]propanamide?
The InChIKey is WTRMBCSXWQRDFQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H22ClN3O2S/c1-9(2)5-6-18(13(20)11(4)15)7-12(19)17-14-16-10(3)8-21-14/h8-9,11H,5-7H2,1-4H3,(H,16,17,19).
What are the key properties of 2-chloro-N-(3-methylbutyl)-N-[2-[(4-methyl-1,3-thiazol-2-yl)amino]-2-oxoethyl]propanamide?
2-chloro-N-(3-methylbutyl)-N-[2-[(4-methyl-1,3-thiazol-2-yl)amino]-2-oxoethyl]propanamide has a molecular weight of 331.87 g/mol, XLogP of 2.89, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-chloro-N-(3-methylbutyl)-N-[2-[(4-methyl-1,3-thiazol-2-yl)amino]-2-oxoethyl]propanamide is sourced from PubChem (CID 4052949), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).