N-[2-hydroxy-2-[[4-(3-pyridin-4-ylphenyl)-1,3-thiazol-2-yl]amino]ethyl]-1-propan-2-ylsulfonylpyrrole-3-carboxamide

C24H25N5O4S2 — CID 155037137

IUPACN-[2-hydroxy-2-[[4-(3-pyridin-4-ylphenyl)-1,3-thiazol-2-yl]amino]ethyl]-1-propan-2-ylsulfonylpyrrole-3-carboxamide
SMILESCC(C)S(=O)(=O)n1ccc(C(=O)NCC(O)Nc2nc(-c3cccc(-c4ccncc4)c3)cs2)c1
InChIInChI=1S/C24H25N5O4S2/c1-16(2)35(32,33)29-11-8-20(14-29)23(31)26-13-22(30)28-24-27-21(15-34-24)19-5-3-4-18(12-19)17-6-9-25-10-7-17/h3-12,14-16,22,30H,13H2,1-2H3,(H,26,31)(H,27,28)
InChIKeyKZXLEOXADPRUJE-UHFFFAOYSA-N
MW511.63 g/mol
LogP3.42
Rot. Bonds9

About N-[2-hydroxy-2-[[4-(3-pyridin-4-ylphenyl)-1,3-thiazol-2-yl]amino]ethyl]-1-propan-2-ylsulfonylpyrrole-3-carboxamide

N-[2-hydroxy-2-[[4-(3-pyridin-4-ylphenyl)-1,3-thiazol-2-yl]amino]ethyl]-1-propan-2-ylsulfonylpyrrole-3-carboxamide (PubChem CID 155037137) has the molecular formula C24H25N5O4S2 and a molecular weight of 511.63 g/mol. Its IUPAC name is N-[2-hydroxy-2-[[4-(3-pyridin-4-ylphenyl)-1,3-thiazol-2-yl]amino]ethyl]-1-propan-2-ylsulfonylpyrrole-3-carboxamide.

Molecular Properties

Compound NameN-[2-hydroxy-2-[[4-(3-pyridin-4-ylphenyl)-1,3-thiazol-2-yl]amino]ethyl]-1-propan-2-ylsulfonylpyrrole-3-carboxamide
PubChem CID155037137
Molecular FormulaC24H25N5O4S2
Molecular Weight511.63 g/mol
Exact Mass511.13
IUPAC NameN-[2-hydroxy-2-[[4-(3-pyridin-4-ylphenyl)-1,3-thiazol-2-yl]amino]ethyl]-1-propan-2-ylsulfonylpyrrole-3-carboxamide
SMILESCC(C)S(=O)(=O)n1ccc(C(=O)NCC(O)Nc2nc(-c3cccc(-c4ccncc4)c3)cs2)c1
InChIInChI=1S/C24H25N5O4S2/c1-16(2)35(32,33)29-11-8-20(14-29)23(31)26-13-22(30)28-24-27-21(15-34-24)19-5-3-4-18(12-19)17-6-9-25-10-7-17/h3-12,14-16,22,30H,13H2,1-2H3,(H,26,31)(H,27,28)
InChIKeyKZXLEOXADPRUJE-UHFFFAOYSA-N
XLogP3.42
TPSA126.21 Ų
H-Bond Donors3
H-Bond Acceptors9
Rotatable Bonds9
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500511.63
LogP ≤ 53.42
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

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Related Compounds

5-[4-[3-[2-[[1-hydroxy-2-[(1-methylsulfinylpyrrole-3-carbonyl)amino]ethyl]amino]-1,3-thiazol-4-yl]phenyl]-2-pyridinyl]-3-methylpentanoic acid
CID 154668051
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
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
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-[2-oxo-2-[[4-(3-pyridin-4-ylphenyl)-1,3-thiazol-2-yl]amino]ethyl]-3-propan-2-ylsulfonylbenzamide
CID 166172356
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-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
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
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
N-[2-[[4-[3-(2,6-dimethyl-4-pyridinyl)phenyl]-1,3-thiazol-2-yl]amino]-2-oxoethyl]-1-methylpyrrole-3-carboxamide
CID 155037029

Frequently Asked Questions

What is the IUPAC name of N-[2-hydroxy-2-[[4-(3-pyridin-4-ylphenyl)-1,3-thiazol-2-yl]amino]ethyl]-1-propan-2-ylsulfonylpyrrole-3-carboxamide?
The IUPAC name of N-[2-hydroxy-2-[[4-(3-pyridin-4-ylphenyl)-1,3-thiazol-2-yl]amino]ethyl]-1-propan-2-ylsulfonylpyrrole-3-carboxamide (CID 155037137) is N-[2-hydroxy-2-[[4-(3-pyridin-4-ylphenyl)-1,3-thiazol-2-yl]amino]ethyl]-1-propan-2-ylsulfonylpyrrole-3-carboxamide.
What is the SMILES notation for N-[2-hydroxy-2-[[4-(3-pyridin-4-ylphenyl)-1,3-thiazol-2-yl]amino]ethyl]-1-propan-2-ylsulfonylpyrrole-3-carboxamide?
The canonical SMILES for N-[2-hydroxy-2-[[4-(3-pyridin-4-ylphenyl)-1,3-thiazol-2-yl]amino]ethyl]-1-propan-2-ylsulfonylpyrrole-3-carboxamide is CC(C)S(=O)(=O)n1ccc(C(=O)NCC(O)Nc2nc(-c3cccc(-c4ccncc4)c3)cs2)c1.
What is the InChIKey of N-[2-hydroxy-2-[[4-(3-pyridin-4-ylphenyl)-1,3-thiazol-2-yl]amino]ethyl]-1-propan-2-ylsulfonylpyrrole-3-carboxamide?
The InChIKey is KZXLEOXADPRUJE-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H25N5O4S2/c1-16(2)35(32,33)29-11-8-20(14-29)23(31)26-13-22(30)28-24-27-21(15-34-24)19-5-3-4-18(12-19)17-6-9-25-10-7-17/h3-12,14-16,22,30H,13H2,1-2H3,(H,26,31)(H,27,28).
What are the key properties of N-[2-hydroxy-2-[[4-(3-pyridin-4-ylphenyl)-1,3-thiazol-2-yl]amino]ethyl]-1-propan-2-ylsulfonylpyrrole-3-carboxamide?
N-[2-hydroxy-2-[[4-(3-pyridin-4-ylphenyl)-1,3-thiazol-2-yl]amino]ethyl]-1-propan-2-ylsulfonylpyrrole-3-carboxamide has a molecular weight of 511.63 g/mol, XLogP of 3.42, 9 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-hydroxy-2-[[4-(3-pyridin-4-ylphenyl)-1,3-thiazol-2-yl]amino]ethyl]-1-propan-2-ylsulfonylpyrrole-3-carboxamide is sourced from PubChem (CID 155037137), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).