tert-butyl 2-[(E)-2-[2-[[1-(pyridin-4-ylmethyl)pyrrole-2-carbonyl]amino]-1,3-thiazol-4-yl]ethenyl]morpholine-4-carboxylate

C25H29N5O4S — CID 162743678

IUPACtert-butyl 2-[(E)-2-[2-[[1-(pyridin-4-ylmethyl)pyrrole-2-carbonyl]amino]-1,3-thiazol-4-yl]ethenyl]morpholine-4-carboxylate
SMILESCC(C)(C)OC(=O)N1CCOC(/C=C/c2csc(NC(=O)c3cccn3Cc3ccncc3)n2)C1
InChIInChI=1S/C25H29N5O4S/c1-25(2,3)34-24(32)30-13-14-33-20(16-30)7-6-19-17-35-23(27-19)28-22(31)21-5-4-12-29(21)15-18-8-10-26-11-9-18/h4-12,17,20H,13-16H2,1-3H3,(H,27,28,31)/b7-6+
InChIKeyLKEQEKZOGOPRES-VOTSOKGWSA-N
MW495.61 g/mol
LogP4.29
Rot. Bonds6

About tert-butyl 2-[(E)-2-[2-[[1-(pyridin-4-ylmethyl)pyrrole-2-carbonyl]amino]-1,3-thiazol-4-yl]ethenyl]morpholine-4-carboxylate

tert-butyl 2-[(E)-2-[2-[[1-(pyridin-4-ylmethyl)pyrrole-2-carbonyl]amino]-1,3-thiazol-4-yl]ethenyl]morpholine-4-carboxylate (PubChem CID 162743678) has the molecular formula C25H29N5O4S and a molecular weight of 495.61 g/mol. Its IUPAC name is tert-butyl 2-[(E)-2-[2-[[1-(pyridin-4-ylmethyl)pyrrole-2-carbonyl]amino]-1,3-thiazol-4-yl]ethenyl]morpholine-4-carboxylate.

Molecular Properties

Compound Nametert-butyl 2-[(E)-2-[2-[[1-(pyridin-4-ylmethyl)pyrrole-2-carbonyl]amino]-1,3-thiazol-4-yl]ethenyl]morpholine-4-carboxylate
PubChem CID162743678
Molecular FormulaC25H29N5O4S
Molecular Weight495.61 g/mol
Exact Mass495.19
IUPAC Nametert-butyl 2-[(E)-2-[2-[[1-(pyridin-4-ylmethyl)pyrrole-2-carbonyl]amino]-1,3-thiazol-4-yl]ethenyl]morpholine-4-carboxylate
SMILESCC(C)(C)OC(=O)N1CCOC(/C=C/c2csc(NC(=O)c3cccn3Cc3ccncc3)n2)C1
InChIInChI=1S/C25H29N5O4S/c1-25(2,3)34-24(32)30-13-14-33-20(16-30)7-6-19-17-35-23(27-19)28-22(31)21-5-4-12-29(21)15-18-8-10-26-11-9-18/h4-12,17,20H,13-16H2,1-3H3,(H,27,28,31)/b7-6+
InChIKeyLKEQEKZOGOPRES-VOTSOKGWSA-N
XLogP4.29
TPSA98.58 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500495.61
LogP ≤ 54.29
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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Related Compounds

N-[4-[(E)-2-[(2S)-1-methylpiperidin-2-yl]ethenyl]-1,3-thiazol-2-yl]-1-(pyridin-4-ylmethyl)pyrrole-2-carboxamide
CID 164769508
N-[4-(1,1-difluoroethyl)-1,3-thiazol-2-yl]-1-(pyridin-4-ylmethyl)pyrrole-2-carboxamide
CID 167069389
N-[4-[2-(4-cyanophenyl)ethenyl]-1,3-thiazol-2-yl]-1-(pyridin-4-ylmethyl)pyrrole-2-carboxamide
CID 172721887
N-[4-(methoxymethyl)-1,3-thiazol-2-yl]-1-(pyridin-4-ylmethyl)pyrrole-2-carboxamide
CID 154694930
N-[4-[(E)-2-methyl-4-phenylbut-3-en-2-yl]-1,3-thiazol-2-yl]-1-(pyridin-4-ylmethyl)pyrrole-2-carboxamide
CID 154695467
N-(4-propan-2-yl-1,3-thiazol-2-yl)-1-(pyridin-4-ylmethyl)pyrrole-2-carboxamide
CID 167069410
N-[4-[(2R)-1-(4-methylphenyl)pyrrolidin-2-yl]-1,3-thiazol-2-yl]-1-(pyridin-4-ylmethyl)pyrrole-2-carboxamide
CID 162743950
N-[4-[(2R)-1-[4-(1-acetylpiperidin-4-yl)phenyl]pyrrolidin-2-yl]-1,3-thiazol-2-yl]-1-(pyridin-4-ylmethyl)pyrrole-2-carboxamide
CID 162743652
N-[4-(3-phenylpiperidin-1-yl)-1,3-thiazol-2-yl]-1-(pyridin-4-ylmethyl)pyrrole-2-carboxamide
CID 154695211
N-[4-[(E)-2-[1-(2-cyanopropan-2-yl)imidazol-4-yl]ethenyl]-1,3-thiazol-2-yl]-1-[(2-fluoro-4-pyridinyl)methyl]pyrrole-2-carboxamide
CID 162743990
N-[4-[(2R)-1-[4-[(1S)-1-aminoethyl]phenyl]pyrrolidin-2-yl]-1,3-thiazol-2-yl]-1-(pyridin-4-ylmethyl)pyrrole-2-carboxamide
CID 162743807
N-[4-[(E)-2-(1,5-dimethylimidazol-4-yl)ethenyl]-1,3-thiazol-2-yl]-1-[(2-fluoro-4-pyridinyl)methyl]pyrrole-2-carboxamide
CID 162743641

Frequently Asked Questions

What is the IUPAC name of tert-butyl 2-[(E)-2-[2-[[1-(pyridin-4-ylmethyl)pyrrole-2-carbonyl]amino]-1,3-thiazol-4-yl]ethenyl]morpholine-4-carboxylate?
The IUPAC name of tert-butyl 2-[(E)-2-[2-[[1-(pyridin-4-ylmethyl)pyrrole-2-carbonyl]amino]-1,3-thiazol-4-yl]ethenyl]morpholine-4-carboxylate (CID 162743678) is tert-butyl 2-[(E)-2-[2-[[1-(pyridin-4-ylmethyl)pyrrole-2-carbonyl]amino]-1,3-thiazol-4-yl]ethenyl]morpholine-4-carboxylate.
What is the SMILES notation for tert-butyl 2-[(E)-2-[2-[[1-(pyridin-4-ylmethyl)pyrrole-2-carbonyl]amino]-1,3-thiazol-4-yl]ethenyl]morpholine-4-carboxylate?
The canonical SMILES for tert-butyl 2-[(E)-2-[2-[[1-(pyridin-4-ylmethyl)pyrrole-2-carbonyl]amino]-1,3-thiazol-4-yl]ethenyl]morpholine-4-carboxylate is CC(C)(C)OC(=O)N1CCOC(/C=C/c2csc(NC(=O)c3cccn3Cc3ccncc3)n2)C1.
What is the InChIKey of tert-butyl 2-[(E)-2-[2-[[1-(pyridin-4-ylmethyl)pyrrole-2-carbonyl]amino]-1,3-thiazol-4-yl]ethenyl]morpholine-4-carboxylate?
The InChIKey is LKEQEKZOGOPRES-VOTSOKGWSA-N. The full InChI is InChI=1S/C25H29N5O4S/c1-25(2,3)34-24(32)30-13-14-33-20(16-30)7-6-19-17-35-23(27-19)28-22(31)21-5-4-12-29(21)15-18-8-10-26-11-9-18/h4-12,17,20H,13-16H2,1-3H3,(H,27,28,31)/b7-6+.
What are the key properties of tert-butyl 2-[(E)-2-[2-[[1-(pyridin-4-ylmethyl)pyrrole-2-carbonyl]amino]-1,3-thiazol-4-yl]ethenyl]morpholine-4-carboxylate?
tert-butyl 2-[(E)-2-[2-[[1-(pyridin-4-ylmethyl)pyrrole-2-carbonyl]amino]-1,3-thiazol-4-yl]ethenyl]morpholine-4-carboxylate has a molecular weight of 495.61 g/mol, XLogP of 4.29, 6 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 2-[(E)-2-[2-[[1-(pyridin-4-ylmethyl)pyrrole-2-carbonyl]amino]-1,3-thiazol-4-yl]ethenyl]morpholine-4-carboxylate is sourced from PubChem (CID 162743678), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).