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

C29H32N4O2S — CID 155036790

IUPAC1-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
SMILESC/C1=C/C=C\C(c2cccc(-c3csc(NC(=O)CNC(=O)c4ccn(C(C)(C)C)c4)n3)c2)=C/CC1
InChIInChI=1S/C29H32N4O2S/c1-20-8-5-10-21(11-6-9-20)22-12-7-13-23(16-22)25-19-36-28(31-25)32-26(34)17-30-27(35)24-14-15-33(18-24)29(2,3)4/h5,7-8,10-16,18-19H,6,9,17H2,1-4H3,(H,30,35)(H,31,32,34)/b10-5-,20-8-,21-11+
InChIKeyMIQZQXQEYCCXHH-ICTWYXBWSA-N
MW500.67 g/mol
LogP6.41
Rot. Bonds6

About 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

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 (PubChem CID 155036790) has the molecular formula C29H32N4O2S and a molecular weight of 500.67 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Name1-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
PubChem CID155036790
Molecular FormulaC29H32N4O2S
Molecular Weight500.67 g/mol
Exact Mass500.22
IUPAC Name1-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
SMILESC/C1=C/C=C\C(c2cccc(-c3csc(NC(=O)CNC(=O)c4ccn(C(C)(C)C)c4)n3)c2)=C/CC1
InChIInChI=1S/C29H32N4O2S/c1-20-8-5-10-21(11-6-9-20)22-12-7-13-23(16-22)25-19-36-28(31-25)32-26(34)17-30-27(35)24-14-15-33(18-24)29(2,3)4/h5,7-8,10-16,18-19H,6,9,17H2,1-4H3,(H,30,35)(H,31,32,34)/b10-5-,20-8-,21-11+
InChIKeyMIQZQXQEYCCXHH-ICTWYXBWSA-N
XLogP6.41
TPSA76.02 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500500.67
LogP ≤ 56.41
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Analyze 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 with MolForge

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Launch Full Analysis

Related Compounds

1-tert-butyl-N-[2-[[4-[3-(hydroxymethyl)phenyl]-1,3-thiazol-2-yl]amino]-2-oxoethyl]pyrrole-3-carboxamide
CID 154668412
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
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
N-[2-[[4-(3-cyanophenyl)-1,3-thiazol-2-yl]amino]-2-oxoethyl]-1-(2-cyanopropan-2-yl)pyrrole-3-carboxamide
CID 154668270
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
1-tert-butyl-N-[(2S)-1-[[4-[3-[(6E,8Z)-4,5-dihydro-3H-azonin-7-yl]phenyl]-1,3-thiazol-2-yl]amino]-3-methoxy-1-oxopropan-2-yl]pyrrole-3-carboxamide
CID 154669359
N-[2-[[4-[3-(2,6-dimethyl-4-pyridinyl)phenyl]-1,3-thiazol-2-yl]amino]-2-oxoethyl]-1-methylpyrrole-3-carboxamide
CID 155037029
N-[2-[[4-[3-[3-(aminomethyl)phenyl]phenyl]-1,3-thiazol-2-yl]amino]-2-oxoethyl]-1-methylpyrrole-3-carboxamide
CID 155037500
1-(2-aminoethyl)-N-[2-oxo-2-[[4-(3-pyridin-4-ylphenyl)-1,3-thiazol-2-yl]amino]ethyl]pyrrole-3-carboxamide
CID 154669257
1-methyl-N-[2-oxo-2-[(4-phenyl-1,3-thiazol-2-yl)amino]ethyl]pyrrole-3-carboxamide
CID 154667811
N-[2-[[4-[3-(3,6-dihydro-2H-pyran-5-yl)phenyl]-1,3-thiazol-2-yl]amino]-2-oxoethyl]-1-propan-2-ylpyrrole-3-carboxamide
CID 155037479
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

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is C/C1=C/C=C\C(c2cccc(-c3csc(NC(=O)CNC(=O)c4ccn(C(C)(C)C)c4)n3)c2)=C/CC1.
What is the InChIKey of 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?
The InChIKey is MIQZQXQEYCCXHH-ICTWYXBWSA-N. The full InChI is InChI=1S/C29H32N4O2S/c1-20-8-5-10-21(11-6-9-20)22-12-7-13-23(16-22)25-19-36-28(31-25)32-26(34)17-30-27(35)24-14-15-33(18-24)29(2,3)4/h5,7-8,10-16,18-19H,6,9,17H2,1-4H3,(H,30,35)(H,31,32,34)/b10-5-,20-8-,21-11+.
What are the key properties of 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?
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 has a molecular weight of 500.67 g/mol, XLogP of 6.41, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 155036790), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).