2-[2-(cyclopropylsulfinylamino)-1,3-thiazol-4-yl]-3-methyl-N-(4-pyrimidin-5-ylphenyl)butanamide

C21H23N5O2S2 — CID 138701131

IUPAC2-[2-(cyclopropylsulfinylamino)-1,3-thiazol-4-yl]-3-methyl-N-(4-pyrimidin-5-ylphenyl)butanamide
SMILESCC(C)C(C(=O)Nc1ccc(-c2cncnc2)cc1)c1csc(NS(=O)C2CC2)n1
InChIInChI=1S/C21H23N5O2S2/c1-13(2)19(18-11-29-21(25-18)26-30(28)17-7-8-17)20(27)24-16-5-3-14(4-6-16)15-9-22-12-23-10-15/h3-6,9-13,17,19H,7-8H2,1-2H3,(H,24,27)(H,25,26)
InChIKeyCSANOWLSFHNZHD-UHFFFAOYSA-N
MW441.58 g/mol
LogP4.22
Rot. Bonds8

About 2-[2-(cyclopropylsulfinylamino)-1,3-thiazol-4-yl]-3-methyl-N-(4-pyrimidin-5-ylphenyl)butanamide

2-[2-(cyclopropylsulfinylamino)-1,3-thiazol-4-yl]-3-methyl-N-(4-pyrimidin-5-ylphenyl)butanamide (PubChem CID 138701131) has the molecular formula C21H23N5O2S2 and a molecular weight of 441.58 g/mol. Its IUPAC name is 2-[2-(cyclopropylsulfinylamino)-1,3-thiazol-4-yl]-3-methyl-N-(4-pyrimidin-5-ylphenyl)butanamide.

Molecular Properties

Compound Name2-[2-(cyclopropylsulfinylamino)-1,3-thiazol-4-yl]-3-methyl-N-(4-pyrimidin-5-ylphenyl)butanamide
PubChem CID138701131
Molecular FormulaC21H23N5O2S2
Molecular Weight441.58 g/mol
Exact Mass441.13
IUPAC Name2-[2-(cyclopropylsulfinylamino)-1,3-thiazol-4-yl]-3-methyl-N-(4-pyrimidin-5-ylphenyl)butanamide
SMILESCC(C)C(C(=O)Nc1ccc(-c2cncnc2)cc1)c1csc(NS(=O)C2CC2)n1
InChIInChI=1S/C21H23N5O2S2/c1-13(2)19(18-11-29-21(25-18)26-30(28)17-7-8-17)20(27)24-16-5-3-14(4-6-16)15-9-22-12-23-10-15/h3-6,9-13,17,19H,7-8H2,1-2H3,(H,24,27)(H,25,26)
InChIKeyCSANOWLSFHNZHD-UHFFFAOYSA-N
XLogP4.22
TPSA96.87 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500441.58
LogP ≤ 54.22
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 2-[2-(cyclopropylsulfinylamino)-1,3-thiazol-4-yl]-3-methyl-N-(4-pyrimidin-5-ylphenyl)butanamide?
The IUPAC name of 2-[2-(cyclopropylsulfinylamino)-1,3-thiazol-4-yl]-3-methyl-N-(4-pyrimidin-5-ylphenyl)butanamide (CID 138701131) is 2-[2-(cyclopropylsulfinylamino)-1,3-thiazol-4-yl]-3-methyl-N-(4-pyrimidin-5-ylphenyl)butanamide.
What is the SMILES notation for 2-[2-(cyclopropylsulfinylamino)-1,3-thiazol-4-yl]-3-methyl-N-(4-pyrimidin-5-ylphenyl)butanamide?
The canonical SMILES for 2-[2-(cyclopropylsulfinylamino)-1,3-thiazol-4-yl]-3-methyl-N-(4-pyrimidin-5-ylphenyl)butanamide is CC(C)C(C(=O)Nc1ccc(-c2cncnc2)cc1)c1csc(NS(=O)C2CC2)n1.
What is the InChIKey of 2-[2-(cyclopropylsulfinylamino)-1,3-thiazol-4-yl]-3-methyl-N-(4-pyrimidin-5-ylphenyl)butanamide?
The InChIKey is CSANOWLSFHNZHD-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H23N5O2S2/c1-13(2)19(18-11-29-21(25-18)26-30(28)17-7-8-17)20(27)24-16-5-3-14(4-6-16)15-9-22-12-23-10-15/h3-6,9-13,17,19H,7-8H2,1-2H3,(H,24,27)(H,25,26).
What are the key properties of 2-[2-(cyclopropylsulfinylamino)-1,3-thiazol-4-yl]-3-methyl-N-(4-pyrimidin-5-ylphenyl)butanamide?
2-[2-(cyclopropylsulfinylamino)-1,3-thiazol-4-yl]-3-methyl-N-(4-pyrimidin-5-ylphenyl)butanamide has a molecular weight of 441.58 g/mol, XLogP of 4.22, 8 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-(cyclopropylsulfinylamino)-1,3-thiazol-4-yl]-3-methyl-N-(4-pyrimidin-5-ylphenyl)butanamide is sourced from PubChem (CID 138701131), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).