1-tert-butyl-N-[2-[[4-[3-(hydroxymethyl)phenyl]-1,3-thiazol-2-yl]amino]-2-oxoethyl]pyrrole-3-carboxamide

C21H24N4O3S — CID 154668412

IUPAC1-tert-butyl-N-[2-[[4-[3-(hydroxymethyl)phenyl]-1,3-thiazol-2-yl]amino]-2-oxoethyl]pyrrole-3-carboxamide
SMILESCC(C)(C)n1ccc(C(=O)NCC(=O)Nc2nc(-c3cccc(CO)c3)cs2)c1
InChIInChI=1S/C21H24N4O3S/c1-21(2,3)25-8-7-16(11-25)19(28)22-10-18(27)24-20-23-17(13-29-20)15-6-4-5-14(9-15)12-26/h4-9,11,13,26H,10,12H2,1-3H3,(H,22,28)(H,23,24,27)
InChIKeyPBTPIXHZUPIBQP-UHFFFAOYSA-N
MW412.52 g/mol
LogP3.23
Rot. Bonds6

About 1-tert-butyl-N-[2-[[4-[3-(hydroxymethyl)phenyl]-1,3-thiazol-2-yl]amino]-2-oxoethyl]pyrrole-3-carboxamide

1-tert-butyl-N-[2-[[4-[3-(hydroxymethyl)phenyl]-1,3-thiazol-2-yl]amino]-2-oxoethyl]pyrrole-3-carboxamide (PubChem CID 154668412) has the molecular formula C21H24N4O3S and a molecular weight of 412.52 g/mol. Its IUPAC name is 1-tert-butyl-N-[2-[[4-[3-(hydroxymethyl)phenyl]-1,3-thiazol-2-yl]amino]-2-oxoethyl]pyrrole-3-carboxamide.

Molecular Properties

Compound Name1-tert-butyl-N-[2-[[4-[3-(hydroxymethyl)phenyl]-1,3-thiazol-2-yl]amino]-2-oxoethyl]pyrrole-3-carboxamide
PubChem CID154668412
Molecular FormulaC21H24N4O3S
Molecular Weight412.52 g/mol
Exact Mass412.16
IUPAC Name1-tert-butyl-N-[2-[[4-[3-(hydroxymethyl)phenyl]-1,3-thiazol-2-yl]amino]-2-oxoethyl]pyrrole-3-carboxamide
SMILESCC(C)(C)n1ccc(C(=O)NCC(=O)Nc2nc(-c3cccc(CO)c3)cs2)c1
InChIInChI=1S/C21H24N4O3S/c1-21(2,3)25-8-7-16(11-25)19(28)22-10-18(27)24-20-23-17(13-29-20)15-6-4-5-14(9-15)12-26/h4-9,11,13,26H,10,12H2,1-3H3,(H,22,28)(H,23,24,27)
InChIKeyPBTPIXHZUPIBQP-UHFFFAOYSA-N
XLogP3.23
TPSA96.25 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500412.52
LogP ≤ 53.23
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

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Related Compounds

1-tert-butyl-N-[2-oxo-2-[[4-[3-[(E)-4-prop-1-en-2-yliminobut-2-en-2-yl]phenyl]-1,3-thiazol-2-yl]amino]ethyl]pyrrole-3-carboxamide
CID 155037436
N-[2-[[4-(3-cyanophenyl)-1,3-thiazol-2-yl]amino]-2-oxoethyl]-1-(2-cyanopropan-2-yl)pyrrole-3-carboxamide
CID 154668270
N-[2-[[4-[3-[3-(aminomethyl)phenyl]phenyl]-1,3-thiazol-2-yl]amino]-2-oxoethyl]-1-methylpyrrole-3-carboxamide
CID 155037500
1-(1-hydroxy-2-methylpropan-2-yl)-N-[2-[[4-[3-(1-methylpyrazol-3-yl)phenyl]-1,3-thiazol-2-yl]amino]-2-oxoethyl]pyrrole-3-carboxamide
CID 154667728
1-tert-butyl-N-[2-[[4-[3-[(1E,5Z,7Z)-5-methylcycloocta-1,5,7-trien-1-yl]phenyl]-1,3-thiazol-2-yl]amino]-2-oxoethyl]pyrrole-3-carboxamide
CID 155036790
1-tert-butyl-N-[2-[[4-(3-methylphenyl)-1,3-thiazol-2-yl]amino]-2-oxoethyl]pyrrole-3-carboxamide;methoxymethane;2-methylhexane;propane
CID 154667601
N-[2-[[4-[3-(2,6-dimethyl-4-pyridinyl)phenyl]-1,3-thiazol-2-yl]amino]-2-oxoethyl]-1-methylpyrrole-3-carboxamide
CID 155037029
1-methyl-N-[2-oxo-2-[(4-phenyl-1,3-thiazol-2-yl)amino]ethyl]pyrrole-3-carboxamide
CID 154667811
N-[2-[[4-[3-(3-hydroxy-3-methylbut-1-ynyl)phenyl]-1,3-thiazol-2-yl]amino]-2-oxoethyl]-1-methylpyrrole-3-carboxamide
CID 154667679
3-methyl-N-[2-oxo-2-[(4-phenyl-1,3-thiazol-2-yl)amino]ethyl]benzamide
CID 18267450
CID 154668415
CID 154668415
N-[2-[[4-(3-acetyl-4-methylphenyl)-1,3-thiazol-2-yl]amino]-2-oxoethyl]-1-(2-methylbutan-2-yl)pyrrole-3-carboxamide;(Z)-but-2-ene;propane
CID 154669294

Frequently Asked Questions

What is the IUPAC name of 1-tert-butyl-N-[2-[[4-[3-(hydroxymethyl)phenyl]-1,3-thiazol-2-yl]amino]-2-oxoethyl]pyrrole-3-carboxamide?
The IUPAC name of 1-tert-butyl-N-[2-[[4-[3-(hydroxymethyl)phenyl]-1,3-thiazol-2-yl]amino]-2-oxoethyl]pyrrole-3-carboxamide (CID 154668412) is 1-tert-butyl-N-[2-[[4-[3-(hydroxymethyl)phenyl]-1,3-thiazol-2-yl]amino]-2-oxoethyl]pyrrole-3-carboxamide.
What is the SMILES notation for 1-tert-butyl-N-[2-[[4-[3-(hydroxymethyl)phenyl]-1,3-thiazol-2-yl]amino]-2-oxoethyl]pyrrole-3-carboxamide?
The canonical SMILES for 1-tert-butyl-N-[2-[[4-[3-(hydroxymethyl)phenyl]-1,3-thiazol-2-yl]amino]-2-oxoethyl]pyrrole-3-carboxamide is CC(C)(C)n1ccc(C(=O)NCC(=O)Nc2nc(-c3cccc(CO)c3)cs2)c1.
What is the InChIKey of 1-tert-butyl-N-[2-[[4-[3-(hydroxymethyl)phenyl]-1,3-thiazol-2-yl]amino]-2-oxoethyl]pyrrole-3-carboxamide?
The InChIKey is PBTPIXHZUPIBQP-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H24N4O3S/c1-21(2,3)25-8-7-16(11-25)19(28)22-10-18(27)24-20-23-17(13-29-20)15-6-4-5-14(9-15)12-26/h4-9,11,13,26H,10,12H2,1-3H3,(H,22,28)(H,23,24,27).
What are the key properties of 1-tert-butyl-N-[2-[[4-[3-(hydroxymethyl)phenyl]-1,3-thiazol-2-yl]amino]-2-oxoethyl]pyrrole-3-carboxamide?
1-tert-butyl-N-[2-[[4-[3-(hydroxymethyl)phenyl]-1,3-thiazol-2-yl]amino]-2-oxoethyl]pyrrole-3-carboxamide has a molecular weight of 412.52 g/mol, XLogP of 3.23, 6 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-tert-butyl-N-[2-[[4-[3-(hydroxymethyl)phenyl]-1,3-thiazol-2-yl]amino]-2-oxoethyl]pyrrole-3-carboxamide is sourced from PubChem (CID 154668412), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).