3-bromo-N-[5-tert-butyl-3-(cyclopropylmethyl)-4-methyl-1,3-thiazol-2-ylidene]pyridine-2-carboxamide

C18H22BrN3OS — CID 59865923

IUPAC3-bromo-N-[5-tert-butyl-3-(cyclopropylmethyl)-4-methyl-1,3-thiazol-2-ylidene]pyridine-2-carboxamide
SMILESCc1c(C(C)(C)C)s/c(=N\C(=O)c2ncccc2Br)n1CC1CC1
InChIInChI=1S/C18H22BrN3OS/c1-11-15(18(2,3)4)24-17(22(11)10-12-7-8-12)21-16(23)14-13(19)6-5-9-20-14/h5-6,9,12H,7-8,10H2,1-4H3/b21-17-
InChIKeyLOLLWVZWDOWQRH-FXBPSFAMSA-N
MW408.37 g/mol
LogP4.46
Rot. Bonds3

About 3-bromo-N-[5-tert-butyl-3-(cyclopropylmethyl)-4-methyl-1,3-thiazol-2-ylidene]pyridine-2-carboxamide

3-bromo-N-[5-tert-butyl-3-(cyclopropylmethyl)-4-methyl-1,3-thiazol-2-ylidene]pyridine-2-carboxamide (PubChem CID 59865923) has the molecular formula C18H22BrN3OS and a molecular weight of 408.37 g/mol. Its IUPAC name is 3-bromo-N-[5-tert-butyl-3-(cyclopropylmethyl)-4-methyl-1,3-thiazol-2-ylidene]pyridine-2-carboxamide.

Molecular Properties

Compound Name3-bromo-N-[5-tert-butyl-3-(cyclopropylmethyl)-4-methyl-1,3-thiazol-2-ylidene]pyridine-2-carboxamide
PubChem CID59865923
Molecular FormulaC18H22BrN3OS
Molecular Weight408.37 g/mol
Exact Mass407.07
IUPAC Name3-bromo-N-[5-tert-butyl-3-(cyclopropylmethyl)-4-methyl-1,3-thiazol-2-ylidene]pyridine-2-carboxamide
SMILESCc1c(C(C)(C)C)s/c(=N\C(=O)c2ncccc2Br)n1CC1CC1
InChIInChI=1S/C18H22BrN3OS/c1-11-15(18(2,3)4)24-17(22(11)10-12-7-8-12)21-16(23)14-13(19)6-5-9-20-14/h5-6,9,12H,7-8,10H2,1-4H3/b21-17-
InChIKeyLOLLWVZWDOWQRH-FXBPSFAMSA-N
XLogP4.46
TPSA47.25 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500408.37
LogP ≤ 54.46
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 3-bromo-N-[5-tert-butyl-3-(cyclopropylmethyl)-4-methyl-1,3-thiazol-2-ylidene]pyridine-2-carboxamide?
The IUPAC name of 3-bromo-N-[5-tert-butyl-3-(cyclopropylmethyl)-4-methyl-1,3-thiazol-2-ylidene]pyridine-2-carboxamide (CID 59865923) is 3-bromo-N-[5-tert-butyl-3-(cyclopropylmethyl)-4-methyl-1,3-thiazol-2-ylidene]pyridine-2-carboxamide.
What is the SMILES notation for 3-bromo-N-[5-tert-butyl-3-(cyclopropylmethyl)-4-methyl-1,3-thiazol-2-ylidene]pyridine-2-carboxamide?
The canonical SMILES for 3-bromo-N-[5-tert-butyl-3-(cyclopropylmethyl)-4-methyl-1,3-thiazol-2-ylidene]pyridine-2-carboxamide is Cc1c(C(C)(C)C)s/c(=N\C(=O)c2ncccc2Br)n1CC1CC1.
What is the InChIKey of 3-bromo-N-[5-tert-butyl-3-(cyclopropylmethyl)-4-methyl-1,3-thiazol-2-ylidene]pyridine-2-carboxamide?
The InChIKey is LOLLWVZWDOWQRH-FXBPSFAMSA-N. The full InChI is InChI=1S/C18H22BrN3OS/c1-11-15(18(2,3)4)24-17(22(11)10-12-7-8-12)21-16(23)14-13(19)6-5-9-20-14/h5-6,9,12H,7-8,10H2,1-4H3/b21-17-.
What are the key properties of 3-bromo-N-[5-tert-butyl-3-(cyclopropylmethyl)-4-methyl-1,3-thiazol-2-ylidene]pyridine-2-carboxamide?
3-bromo-N-[5-tert-butyl-3-(cyclopropylmethyl)-4-methyl-1,3-thiazol-2-ylidene]pyridine-2-carboxamide has a molecular weight of 408.37 g/mol, XLogP of 4.46, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-bromo-N-[5-tert-butyl-3-(cyclopropylmethyl)-4-methyl-1,3-thiazol-2-ylidene]pyridine-2-carboxamide is sourced from PubChem (CID 59865923), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).