2-chloro-3-methyl-N-[(5-methyl-1,3,4-thiadiazol-2-yl)methyl]-N-(2-propan-2-ylphenyl)butanamide

C18H24ClN3OS — CID 70567448

IUPAC2-chloro-3-methyl-N-[(5-methyl-1,3,4-thiadiazol-2-yl)methyl]-N-(2-propan-2-ylphenyl)butanamide
SMILESCc1nnc(CN(C(=O)C(Cl)C(C)C)c2ccccc2C(C)C)s1
InChIInChI=1S/C18H24ClN3OS/c1-11(2)14-8-6-7-9-15(14)22(18(23)17(19)12(3)4)10-16-21-20-13(5)24-16/h6-9,11-12,17H,10H2,1-5H3
InChIKeyPDNCJKUWYVWSSO-UHFFFAOYSA-N
MW365.93 g/mol
LogP4.77
Rot. Bonds6

About 2-chloro-3-methyl-N-[(5-methyl-1,3,4-thiadiazol-2-yl)methyl]-N-(2-propan-2-ylphenyl)butanamide

2-chloro-3-methyl-N-[(5-methyl-1,3,4-thiadiazol-2-yl)methyl]-N-(2-propan-2-ylphenyl)butanamide (PubChem CID 70567448) has the molecular formula C18H24ClN3OS and a molecular weight of 365.93 g/mol. Its IUPAC name is 2-chloro-3-methyl-N-[(5-methyl-1,3,4-thiadiazol-2-yl)methyl]-N-(2-propan-2-ylphenyl)butanamide.

Molecular Properties

Compound Name2-chloro-3-methyl-N-[(5-methyl-1,3,4-thiadiazol-2-yl)methyl]-N-(2-propan-2-ylphenyl)butanamide
PubChem CID70567448
Molecular FormulaC18H24ClN3OS
Molecular Weight365.93 g/mol
Exact Mass365.13
IUPAC Name2-chloro-3-methyl-N-[(5-methyl-1,3,4-thiadiazol-2-yl)methyl]-N-(2-propan-2-ylphenyl)butanamide
SMILESCc1nnc(CN(C(=O)C(Cl)C(C)C)c2ccccc2C(C)C)s1
InChIInChI=1S/C18H24ClN3OS/c1-11(2)14-8-6-7-9-15(14)22(18(23)17(19)12(3)4)10-16-21-20-13(5)24-16/h6-9,11-12,17H,10H2,1-5H3
InChIKeyPDNCJKUWYVWSSO-UHFFFAOYSA-N
XLogP4.77
TPSA46.09 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500365.93
LogP ≤ 54.77
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-chloro-3-methyl-N-[(5-methyl-1,3,4-thiadiazol-2-yl)methyl]-N-(2-propan-2-ylphenyl)butanamide?
The IUPAC name of 2-chloro-3-methyl-N-[(5-methyl-1,3,4-thiadiazol-2-yl)methyl]-N-(2-propan-2-ylphenyl)butanamide (CID 70567448) is 2-chloro-3-methyl-N-[(5-methyl-1,3,4-thiadiazol-2-yl)methyl]-N-(2-propan-2-ylphenyl)butanamide.
What is the SMILES notation for 2-chloro-3-methyl-N-[(5-methyl-1,3,4-thiadiazol-2-yl)methyl]-N-(2-propan-2-ylphenyl)butanamide?
The canonical SMILES for 2-chloro-3-methyl-N-[(5-methyl-1,3,4-thiadiazol-2-yl)methyl]-N-(2-propan-2-ylphenyl)butanamide is Cc1nnc(CN(C(=O)C(Cl)C(C)C)c2ccccc2C(C)C)s1.
What is the InChIKey of 2-chloro-3-methyl-N-[(5-methyl-1,3,4-thiadiazol-2-yl)methyl]-N-(2-propan-2-ylphenyl)butanamide?
The InChIKey is PDNCJKUWYVWSSO-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H24ClN3OS/c1-11(2)14-8-6-7-9-15(14)22(18(23)17(19)12(3)4)10-16-21-20-13(5)24-16/h6-9,11-12,17H,10H2,1-5H3.
What are the key properties of 2-chloro-3-methyl-N-[(5-methyl-1,3,4-thiadiazol-2-yl)methyl]-N-(2-propan-2-ylphenyl)butanamide?
2-chloro-3-methyl-N-[(5-methyl-1,3,4-thiadiazol-2-yl)methyl]-N-(2-propan-2-ylphenyl)butanamide has a molecular weight of 365.93 g/mol, XLogP of 4.77, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-chloro-3-methyl-N-[(5-methyl-1,3,4-thiadiazol-2-yl)methyl]-N-(2-propan-2-ylphenyl)butanamide is sourced from PubChem (CID 70567448), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).