N-[(2S)-1-[[4-(3-bromophenyl)-1,3-thiazol-2-yl]amino]-3-methoxy-1-oxopropan-2-yl]-1-methylsulfonylpyrrole-3-carboxamide

C19H19BrN4O5S2 — CID 154667863

IUPACN-[(2S)-1-[[4-(3-bromophenyl)-1,3-thiazol-2-yl]amino]-3-methoxy-1-oxopropan-2-yl]-1-methylsulfonylpyrrole-3-carboxamide
SMILESCOC[C@H](NC(=O)c1ccn(S(C)(=O)=O)c1)C(=O)Nc1nc(-c2cccc(Br)c2)cs1
InChIInChI=1S/C19H19BrN4O5S2/c1-29-10-15(21-17(25)13-6-7-24(9-13)31(2,27)28)18(26)23-19-22-16(11-30-19)12-4-3-5-14(20)8-12/h3-9,11,15H,10H2,1-2H3,(H,21,25)(H,22,23,26)/t15-/m0/s1
InChIKeyOZNRSKCWXWROGO-HNNXBMFYSA-N
MW527.42 g/mol
LogP2.57
Rot. Bonds8

About N-[(2S)-1-[[4-(3-bromophenyl)-1,3-thiazol-2-yl]amino]-3-methoxy-1-oxopropan-2-yl]-1-methylsulfonylpyrrole-3-carboxamide

N-[(2S)-1-[[4-(3-bromophenyl)-1,3-thiazol-2-yl]amino]-3-methoxy-1-oxopropan-2-yl]-1-methylsulfonylpyrrole-3-carboxamide (PubChem CID 154667863) has the molecular formula C19H19BrN4O5S2 and a molecular weight of 527.42 g/mol. Its IUPAC name is N-[(2S)-1-[[4-(3-bromophenyl)-1,3-thiazol-2-yl]amino]-3-methoxy-1-oxopropan-2-yl]-1-methylsulfonylpyrrole-3-carboxamide.

Molecular Properties

Compound NameN-[(2S)-1-[[4-(3-bromophenyl)-1,3-thiazol-2-yl]amino]-3-methoxy-1-oxopropan-2-yl]-1-methylsulfonylpyrrole-3-carboxamide
PubChem CID154667863
Molecular FormulaC19H19BrN4O5S2
Molecular Weight527.42 g/mol
Exact Mass526.00
IUPAC NameN-[(2S)-1-[[4-(3-bromophenyl)-1,3-thiazol-2-yl]amino]-3-methoxy-1-oxopropan-2-yl]-1-methylsulfonylpyrrole-3-carboxamide
SMILESCOC[C@H](NC(=O)c1ccn(S(C)(=O)=O)c1)C(=O)Nc1nc(-c2cccc(Br)c2)cs1
InChIInChI=1S/C19H19BrN4O5S2/c1-29-10-15(21-17(25)13-6-7-24(9-13)31(2,27)28)18(26)23-19-22-16(11-30-19)12-4-3-5-14(20)8-12/h3-9,11,15H,10H2,1-2H3,(H,21,25)(H,22,23,26)/t15-/m0/s1
InChIKeyOZNRSKCWXWROGO-HNNXBMFYSA-N
XLogP2.57
TPSA119.39 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500527.42
LogP ≤ 52.57
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

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Related Compounds

[1-[[4-(3-bromophenyl)-1,3-thiazol-2-yl]amino]-3-methoxy-1-oxopropan-2-yl]carbamic acid
CID 155026659
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
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
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-[(2R)-3-methoxy-1-[[4-[3-(2-methoxy-4-pyridinyl)phenyl]-1,3-thiazol-2-yl]amino]-1-oxopropan-2-yl]-1-methylsulfinylpyrrole-3-carboxamide
CID 154667674
CID 154668096
CID 154668096
N-[4-(3-bromophenyl)-1,3-thiazol-2-yl]-2-(2-methoxyethylamino)acetamide;hydrochloride
CID 119676953
CID 154669441
CID 154669441
N-[1,1-dideuterio-3-[[4-[6-[(2S,6R)-2,6-dimethylmorpholin-4-yl]-2-pyridinyl]-1,3-thiazol-2-yl]amino]-3-oxo-1-(trideuteriomethoxy)propan-2-yl]-1-methylsulfonylpyrrole-3-carboxamide
CID 166666676
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

Frequently Asked Questions

What is the IUPAC name of N-[(2S)-1-[[4-(3-bromophenyl)-1,3-thiazol-2-yl]amino]-3-methoxy-1-oxopropan-2-yl]-1-methylsulfonylpyrrole-3-carboxamide?
The IUPAC name of N-[(2S)-1-[[4-(3-bromophenyl)-1,3-thiazol-2-yl]amino]-3-methoxy-1-oxopropan-2-yl]-1-methylsulfonylpyrrole-3-carboxamide (CID 154667863) is N-[(2S)-1-[[4-(3-bromophenyl)-1,3-thiazol-2-yl]amino]-3-methoxy-1-oxopropan-2-yl]-1-methylsulfonylpyrrole-3-carboxamide.
What is the SMILES notation for N-[(2S)-1-[[4-(3-bromophenyl)-1,3-thiazol-2-yl]amino]-3-methoxy-1-oxopropan-2-yl]-1-methylsulfonylpyrrole-3-carboxamide?
The canonical SMILES for N-[(2S)-1-[[4-(3-bromophenyl)-1,3-thiazol-2-yl]amino]-3-methoxy-1-oxopropan-2-yl]-1-methylsulfonylpyrrole-3-carboxamide is COC[C@H](NC(=O)c1ccn(S(C)(=O)=O)c1)C(=O)Nc1nc(-c2cccc(Br)c2)cs1.
What is the InChIKey of N-[(2S)-1-[[4-(3-bromophenyl)-1,3-thiazol-2-yl]amino]-3-methoxy-1-oxopropan-2-yl]-1-methylsulfonylpyrrole-3-carboxamide?
The InChIKey is OZNRSKCWXWROGO-HNNXBMFYSA-N. The full InChI is InChI=1S/C19H19BrN4O5S2/c1-29-10-15(21-17(25)13-6-7-24(9-13)31(2,27)28)18(26)23-19-22-16(11-30-19)12-4-3-5-14(20)8-12/h3-9,11,15H,10H2,1-2H3,(H,21,25)(H,22,23,26)/t15-/m0/s1.
What are the key properties of N-[(2S)-1-[[4-(3-bromophenyl)-1,3-thiazol-2-yl]amino]-3-methoxy-1-oxopropan-2-yl]-1-methylsulfonylpyrrole-3-carboxamide?
N-[(2S)-1-[[4-(3-bromophenyl)-1,3-thiazol-2-yl]amino]-3-methoxy-1-oxopropan-2-yl]-1-methylsulfonylpyrrole-3-carboxamide has a molecular weight of 527.42 g/mol, XLogP of 2.57, 8 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(2S)-1-[[4-(3-bromophenyl)-1,3-thiazol-2-yl]amino]-3-methoxy-1-oxopropan-2-yl]-1-methylsulfonylpyrrole-3-carboxamide is sourced from PubChem (CID 154667863), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).