2-tert-butyl-N-[[2-methyl-4-[2-[(5-methyl-1,3,4-thiadiazol-2-yl)amino]pyrimidin-4-yl]phenyl]methyl]-1,3-thiazole-5-carboxamide

C23H25N7OS2 — CID 118139384

IUPAC2-tert-butyl-N-[[2-methyl-4-[2-[(5-methyl-1,3,4-thiadiazol-2-yl)amino]pyrimidin-4-yl]phenyl]methyl]-1,3-thiazole-5-carboxamide
SMILESCc1nnc(Nc2nccc(-c3ccc(CNC(=O)c4cnc(C(C)(C)C)s4)c(C)c3)n2)s1
InChIInChI=1S/C23H25N7OS2/c1-13-10-15(17-8-9-24-21(27-17)28-22-30-29-14(2)32-22)6-7-16(13)11-25-19(31)18-12-26-20(33-18)23(3,4)5/h6-10,12H,11H2,1-5H3,(H,25,31)(H,24,27,28,30)
InChIKeyQRSVEFILWKCRMU-UHFFFAOYSA-N
MW479.64 g/mol
LogP5.04
Rot. Bonds6

About 2-tert-butyl-N-[[2-methyl-4-[2-[(5-methyl-1,3,4-thiadiazol-2-yl)amino]pyrimidin-4-yl]phenyl]methyl]-1,3-thiazole-5-carboxamide

2-tert-butyl-N-[[2-methyl-4-[2-[(5-methyl-1,3,4-thiadiazol-2-yl)amino]pyrimidin-4-yl]phenyl]methyl]-1,3-thiazole-5-carboxamide (PubChem CID 118139384) has the molecular formula C23H25N7OS2 and a molecular weight of 479.64 g/mol. Its IUPAC name is 2-tert-butyl-N-[[2-methyl-4-[2-[(5-methyl-1,3,4-thiadiazol-2-yl)amino]pyrimidin-4-yl]phenyl]methyl]-1,3-thiazole-5-carboxamide.

Molecular Properties

Compound Name2-tert-butyl-N-[[2-methyl-4-[2-[(5-methyl-1,3,4-thiadiazol-2-yl)amino]pyrimidin-4-yl]phenyl]methyl]-1,3-thiazole-5-carboxamide
PubChem CID118139384
Molecular FormulaC23H25N7OS2
Molecular Weight479.64 g/mol
Exact Mass479.16
IUPAC Name2-tert-butyl-N-[[2-methyl-4-[2-[(5-methyl-1,3,4-thiadiazol-2-yl)amino]pyrimidin-4-yl]phenyl]methyl]-1,3-thiazole-5-carboxamide
SMILESCc1nnc(Nc2nccc(-c3ccc(CNC(=O)c4cnc(C(C)(C)C)s4)c(C)c3)n2)s1
InChIInChI=1S/C23H25N7OS2/c1-13-10-15(17-8-9-24-21(27-17)28-22-30-29-14(2)32-22)6-7-16(13)11-25-19(31)18-12-26-20(33-18)23(3,4)5/h6-10,12H,11H2,1-5H3,(H,25,31)(H,24,27,28,30)
InChIKeyQRSVEFILWKCRMU-UHFFFAOYSA-N
XLogP5.04
TPSA105.58 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500479.64
LogP ≤ 55.04
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

Analyze 2-tert-butyl-N-[[2-methyl-4-[2-[(5-methyl-1,3,4-thiadiazol-2-yl)amino]pyrimidin-4-yl]phenyl]methyl]-1,3-thiazole-5-carboxamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of 2-tert-butyl-N-[[2-methyl-4-[2-[(5-methyl-1,3,4-thiadiazol-2-yl)amino]pyrimidin-4-yl]phenyl]methyl]-1,3-thiazole-5-carboxamide?
The IUPAC name of 2-tert-butyl-N-[[2-methyl-4-[2-[(5-methyl-1,3,4-thiadiazol-2-yl)amino]pyrimidin-4-yl]phenyl]methyl]-1,3-thiazole-5-carboxamide (CID 118139384) is 2-tert-butyl-N-[[2-methyl-4-[2-[(5-methyl-1,3,4-thiadiazol-2-yl)amino]pyrimidin-4-yl]phenyl]methyl]-1,3-thiazole-5-carboxamide.
What is the SMILES notation for 2-tert-butyl-N-[[2-methyl-4-[2-[(5-methyl-1,3,4-thiadiazol-2-yl)amino]pyrimidin-4-yl]phenyl]methyl]-1,3-thiazole-5-carboxamide?
The canonical SMILES for 2-tert-butyl-N-[[2-methyl-4-[2-[(5-methyl-1,3,4-thiadiazol-2-yl)amino]pyrimidin-4-yl]phenyl]methyl]-1,3-thiazole-5-carboxamide is Cc1nnc(Nc2nccc(-c3ccc(CNC(=O)c4cnc(C(C)(C)C)s4)c(C)c3)n2)s1.
What is the InChIKey of 2-tert-butyl-N-[[2-methyl-4-[2-[(5-methyl-1,3,4-thiadiazol-2-yl)amino]pyrimidin-4-yl]phenyl]methyl]-1,3-thiazole-5-carboxamide?
The InChIKey is QRSVEFILWKCRMU-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H25N7OS2/c1-13-10-15(17-8-9-24-21(27-17)28-22-30-29-14(2)32-22)6-7-16(13)11-25-19(31)18-12-26-20(33-18)23(3,4)5/h6-10,12H,11H2,1-5H3,(H,25,31)(H,24,27,28,30).
What are the key properties of 2-tert-butyl-N-[[2-methyl-4-[2-[(5-methyl-1,3,4-thiadiazol-2-yl)amino]pyrimidin-4-yl]phenyl]methyl]-1,3-thiazole-5-carboxamide?
2-tert-butyl-N-[[2-methyl-4-[2-[(5-methyl-1,3,4-thiadiazol-2-yl)amino]pyrimidin-4-yl]phenyl]methyl]-1,3-thiazole-5-carboxamide has a molecular weight of 479.64 g/mol, XLogP of 5.04, 6 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 2-tert-butyl-N-[[2-methyl-4-[2-[(5-methyl-1,3,4-thiadiazol-2-yl)amino]pyrimidin-4-yl]phenyl]methyl]-1,3-thiazole-5-carboxamide is sourced from PubChem (CID 118139384), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).