N-[4-(dimethylamino)-1-oxo-1-[[4-(3-pyridin-4-ylphenyl)-1,3-thiazol-2-yl]amino]butan-2-yl]-1-methylsulfonylpyrrole-3-carboxamide

C26H28N6O4S2 — CID 154667613

IUPACN-[4-(dimethylamino)-1-oxo-1-[[4-(3-pyridin-4-ylphenyl)-1,3-thiazol-2-yl]amino]butan-2-yl]-1-methylsulfonylpyrrole-3-carboxamide
SMILESCN(C)CCC(NC(=O)c1ccn(S(C)(=O)=O)c1)C(=O)Nc1nc(-c2cccc(-c3ccncc3)c2)cs1
InChIInChI=1S/C26H28N6O4S2/c1-31(2)13-10-22(28-24(33)21-9-14-32(16-21)38(3,35)36)25(34)30-26-29-23(17-37-26)20-6-4-5-19(15-20)18-7-11-27-12-8-18/h4-9,11-12,14-17,22H,10,13H2,1-3H3,(H,28,33)(H,29,30,34)
InChIKeyPRVKYNBMNDANOQ-UHFFFAOYSA-N
MW552.68 g/mol
LogP3.17
Rot. Bonds10

About N-[4-(dimethylamino)-1-oxo-1-[[4-(3-pyridin-4-ylphenyl)-1,3-thiazol-2-yl]amino]butan-2-yl]-1-methylsulfonylpyrrole-3-carboxamide

N-[4-(dimethylamino)-1-oxo-1-[[4-(3-pyridin-4-ylphenyl)-1,3-thiazol-2-yl]amino]butan-2-yl]-1-methylsulfonylpyrrole-3-carboxamide (PubChem CID 154667613) has the molecular formula C26H28N6O4S2 and a molecular weight of 552.68 g/mol. Its IUPAC name is N-[4-(dimethylamino)-1-oxo-1-[[4-(3-pyridin-4-ylphenyl)-1,3-thiazol-2-yl]amino]butan-2-yl]-1-methylsulfonylpyrrole-3-carboxamide.

Molecular Properties

Compound NameN-[4-(dimethylamino)-1-oxo-1-[[4-(3-pyridin-4-ylphenyl)-1,3-thiazol-2-yl]amino]butan-2-yl]-1-methylsulfonylpyrrole-3-carboxamide
PubChem CID154667613
Molecular FormulaC26H28N6O4S2
Molecular Weight552.68 g/mol
Exact Mass552.16
IUPAC NameN-[4-(dimethylamino)-1-oxo-1-[[4-(3-pyridin-4-ylphenyl)-1,3-thiazol-2-yl]amino]butan-2-yl]-1-methylsulfonylpyrrole-3-carboxamide
SMILESCN(C)CCC(NC(=O)c1ccn(S(C)(=O)=O)c1)C(=O)Nc1nc(-c2cccc(-c3ccncc3)c2)cs1
InChIInChI=1S/C26H28N6O4S2/c1-31(2)13-10-22(28-24(33)21-9-14-32(16-21)38(3,35)36)25(34)30-26-29-23(17-37-26)20-6-4-5-19(15-20)18-7-11-27-12-8-18/h4-9,11-12,14-17,22H,10,13H2,1-3H3,(H,28,33)(H,29,30,34)
InChIKeyPRVKYNBMNDANOQ-UHFFFAOYSA-N
XLogP3.17
TPSA126.29 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds10
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500552.68
LogP ≤ 53.17
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

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Related Compounds

1-methyl-N-[4-methyl-1-oxo-1-[[4-(3-pyridin-4-ylphenyl)-1,3-thiazol-2-yl]amino]pentan-2-yl]pyrrole-3-carboxamide
CID 155036882
N-[(2S)-1-[[4-(3-bromophenyl)-1,3-thiazol-2-yl]amino]-3-methoxy-1-oxopropan-2-yl]-1-methylsulfonylpyrrole-3-carboxamide
CID 154667863
[4-(dimethylamino)-1-oxo-1-[[4-(3-pyridin-4-ylphenyl)-1,3-thiazol-2-yl]amino]butan-2-yl] carbamate
CID 175364935
1-methyl-N-[1-oxo-1-[[4-(3-pyridin-4-ylphenyl)-1,3-thiazol-2-yl]amino]propan-2-yl]pyrrole-3-carboxamide
CID 154667976
CID 154669490
CID 154669490
[3-[[3-methoxy-1-oxo-1-[[4-(3-pyridin-4-ylphenyl)-1,3-thiazol-2-yl]amino]propan-2-yl]carbamoyl]pyrrol-1-yl]-methyl-oxoazanium
CID 154668536
tert-butyl N-[5-[(1-methylsulfonylpyrrole-3-carbonyl)amino]-6-oxo-6-[(4-phenyl-1,3-thiazol-2-yl)amino]hexyl]carbamate
CID 166682075
N-[2-hydroxy-2-[[4-(3-pyridin-4-ylphenyl)-1,3-thiazol-2-yl]amino]ethyl]-1-propan-2-ylsulfonylpyrrole-3-carboxamide
CID 155037137
1-methylsulfonyl-N-[2-oxo-2-[[4-[3-(pyridin-4-ylmethoxy)phenyl]-1,3-thiazol-2-yl]amino]ethyl]pyrrole-3-carboxamide
CID 154669340
N-[(2S)-4-methylsulfanyl-1-oxo-1-[(4-phenyl-1,3-thiazol-2-yl)amino]butan-2-yl]-1-propan-2-ylsulfonylpyrrole-3-carboxamide
CID 154667937
N-[1-[[4-[6-[(2S,6R)-2,6-dimethylmorpholin-4-yl]-2-pyridinyl]-1,3-thiazol-2-yl]amino]-3-methoxy-1-oxopropan-2-yl]-1-methylsulfonylpyrrole-3-carboxamide
CID 165136095
1-methylsulfonyl-N-[2-oxo-2-[[4-[3-(2-piperazin-1-yl-4-pyridinyl)phenyl]-1,3-thiazol-2-yl]amino]ethyl]pyrrole-3-carboxamide
CID 154668020

Frequently Asked Questions

What is the IUPAC name of N-[4-(dimethylamino)-1-oxo-1-[[4-(3-pyridin-4-ylphenyl)-1,3-thiazol-2-yl]amino]butan-2-yl]-1-methylsulfonylpyrrole-3-carboxamide?
The IUPAC name of N-[4-(dimethylamino)-1-oxo-1-[[4-(3-pyridin-4-ylphenyl)-1,3-thiazol-2-yl]amino]butan-2-yl]-1-methylsulfonylpyrrole-3-carboxamide (CID 154667613) is N-[4-(dimethylamino)-1-oxo-1-[[4-(3-pyridin-4-ylphenyl)-1,3-thiazol-2-yl]amino]butan-2-yl]-1-methylsulfonylpyrrole-3-carboxamide.
What is the SMILES notation for N-[4-(dimethylamino)-1-oxo-1-[[4-(3-pyridin-4-ylphenyl)-1,3-thiazol-2-yl]amino]butan-2-yl]-1-methylsulfonylpyrrole-3-carboxamide?
The canonical SMILES for N-[4-(dimethylamino)-1-oxo-1-[[4-(3-pyridin-4-ylphenyl)-1,3-thiazol-2-yl]amino]butan-2-yl]-1-methylsulfonylpyrrole-3-carboxamide is CN(C)CCC(NC(=O)c1ccn(S(C)(=O)=O)c1)C(=O)Nc1nc(-c2cccc(-c3ccncc3)c2)cs1.
What is the InChIKey of N-[4-(dimethylamino)-1-oxo-1-[[4-(3-pyridin-4-ylphenyl)-1,3-thiazol-2-yl]amino]butan-2-yl]-1-methylsulfonylpyrrole-3-carboxamide?
The InChIKey is PRVKYNBMNDANOQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H28N6O4S2/c1-31(2)13-10-22(28-24(33)21-9-14-32(16-21)38(3,35)36)25(34)30-26-29-23(17-37-26)20-6-4-5-19(15-20)18-7-11-27-12-8-18/h4-9,11-12,14-17,22H,10,13H2,1-3H3,(H,28,33)(H,29,30,34).
What are the key properties of N-[4-(dimethylamino)-1-oxo-1-[[4-(3-pyridin-4-ylphenyl)-1,3-thiazol-2-yl]amino]butan-2-yl]-1-methylsulfonylpyrrole-3-carboxamide?
N-[4-(dimethylamino)-1-oxo-1-[[4-(3-pyridin-4-ylphenyl)-1,3-thiazol-2-yl]amino]butan-2-yl]-1-methylsulfonylpyrrole-3-carboxamide has a molecular weight of 552.68 g/mol, XLogP of 3.17, 10 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-(dimethylamino)-1-oxo-1-[[4-(3-pyridin-4-ylphenyl)-1,3-thiazol-2-yl]amino]butan-2-yl]-1-methylsulfonylpyrrole-3-carboxamide is sourced from PubChem (CID 154667613), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).