(2S,3S,4S,5R)-6-[(5-cyano-1,3-thiazol-2-yl)-[4-[[4-(methylcarbamoyl)piperazin-1-yl]methyl]-2-pyridinyl]amino]-3,4,5-trihydroxyoxane-2-carboxylic acid

C22H27N7O7S — CID 11410038

IUPAC(2S,3S,4S,5R)-6-[(5-cyano-1,3-thiazol-2-yl)-[4-[[4-(methylcarbamoyl)piperazin-1-yl]methyl]-2-pyridinyl]amino]-3,4,5-trihydroxyoxane-2-carboxylic acid
SMILESCNC(=O)N1CCN(Cc2ccnc(N(c3ncc(C#N)s3)C3O[C@H](C(=O)O)[C@@H](O)[C@H](O)[C@H]3O)c2)CC1
InChIInChI=1S/C22H27N7O7S/c1-24-21(35)28-6-4-27(5-7-28)11-12-2-3-25-14(8-12)29(22-26-10-13(9-23)37-22)19-17(32)15(30)16(31)18(36-19)20(33)34/h2-3,8,10,15-19,30-32H,4-7,11H2,1H3,(H,24,35)(H,33,34)/t15-,16-,17+,18-,19?/m0/s1
InChIKeyXLYJTPUDCKRSIT-BMMZCLLGSA-N
MW533.57 g/mol
LogP-1.10
Rot. Bonds6

About (2S,3S,4S,5R)-6-[(5-cyano-1,3-thiazol-2-yl)-[4-[[4-(methylcarbamoyl)piperazin-1-yl]methyl]-2-pyridinyl]amino]-3,4,5-trihydroxyoxane-2-carboxylic acid

(2S,3S,4S,5R)-6-[(5-cyano-1,3-thiazol-2-yl)-[4-[[4-(methylcarbamoyl)piperazin-1-yl]methyl]-2-pyridinyl]amino]-3,4,5-trihydroxyoxane-2-carboxylic acid (PubChem CID 11410038) has the molecular formula C22H27N7O7S and a molecular weight of 533.57 g/mol. Its IUPAC name is (2S,3S,4S,5R)-6-[(5-cyano-1,3-thiazol-2-yl)-[4-[[4-(methylcarbamoyl)piperazin-1-yl]methyl]-2-pyridinyl]amino]-3,4,5-trihydroxyoxane-2-carboxylic acid.

Molecular Properties

Compound Name(2S,3S,4S,5R)-6-[(5-cyano-1,3-thiazol-2-yl)-[4-[[4-(methylcarbamoyl)piperazin-1-yl]methyl]-2-pyridinyl]amino]-3,4,5-trihydroxyoxane-2-carboxylic acid
PubChem CID11410038
Molecular FormulaC22H27N7O7S
Molecular Weight533.57 g/mol
Exact Mass533.17
IUPAC Name(2S,3S,4S,5R)-6-[(5-cyano-1,3-thiazol-2-yl)-[4-[[4-(methylcarbamoyl)piperazin-1-yl]methyl]-2-pyridinyl]amino]-3,4,5-trihydroxyoxane-2-carboxylic acid
SMILESCNC(=O)N1CCN(Cc2ccnc(N(c3ncc(C#N)s3)C3O[C@H](C(=O)O)[C@@H](O)[C@H](O)[C@H]3O)c2)CC1
InChIInChI=1S/C22H27N7O7S/c1-24-21(35)28-6-4-27(5-7-28)11-12-2-3-25-14(8-12)29(22-26-10-13(9-23)37-22)19-17(32)15(30)16(31)18(36-19)20(33)34/h2-3,8,10,15-19,30-32H,4-7,11H2,1H3,(H,24,35)(H,33,34)/t15-,16-,17+,18-,19?/m0/s1
InChIKeyXLYJTPUDCKRSIT-BMMZCLLGSA-N
XLogP-1.10
TPSA195.61 Ų
H-Bond Donors5
H-Bond Acceptors12
Rotatable Bonds6
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500533.57
LogP ≤ 5-1.10
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 1012

Analyze (2S,3S,4S,5R)-6-[(5-cyano-1,3-thiazol-2-yl)-[4-[[4-(methylcarbamoyl)piperazin-1-yl]methyl]-2-pyridinyl]amino]-3,4,5-trihydroxyoxane-2-carboxylic acid with MolForge

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Launch Full Analysis

Related Compounds

4-[(2-chloro-4-pyridinyl)methyl]-N-methylpiperazine-1-carboxamide
CID 58285194
2-[[4-[(4-hydroxypiperidin-1-yl)methyl]-2-pyridinyl]amino]-1,3-thiazole-5-carbonitrile
CID 18506929
2-[3-[(4-acetylpiperazin-1-yl)methyl]-5-methylanilino]-1,3-thiazole-5-carbonitrile
CID 11508686
4-[(4-acetyl-1,4-diazepan-1-yl)methyl]pyridine-2-carbonitrile
CID 63885773
N-(2-cyanophenyl)-4-[(3-methylphenyl)methyl]piperazine-1-carboxamide
CID 113106907
1-[4-[[2-(methylamino)-4-pyridinyl]methyl]-1,4-diazepan-1-yl]ethanone
CID 62463955
4-[[3-(4-chlorophenoxy)phenyl]methyl]-N-(4-cyano-3-pyridinyl)piperazine-1-carboxamide
CID 127043630
ethyl 4-[[2-(methylamino)-4-pyridinyl]methyl]piperazine-1-carboxylate
CID 107877716
4-benzyl-N'-[[2-(dimethylamino)-4-pyridinyl]methyl]-N-ethylpiperazine-1-carboximidamide;hydroiodide
CID 110959586
4-[(4-methylpiperazin-1-yl)methyl]pyridine-2-carbonitrile
CID 63886534
4-benzyl-N-[[2-(dimethylamino)-4-pyridinyl]methyl]-N'-methylpiperazine-1-carboximidamide;hydroiodide
CID 110959584
4-(3-cyano-2-pyridinyl)-N-[[4-(morpholin-4-ylmethyl)phenyl]methyl]piperazine-1-carboxamide
CID 78832231

Frequently Asked Questions

What is the IUPAC name of (2S,3S,4S,5R)-6-[(5-cyano-1,3-thiazol-2-yl)-[4-[[4-(methylcarbamoyl)piperazin-1-yl]methyl]-2-pyridinyl]amino]-3,4,5-trihydroxyoxane-2-carboxylic acid?
The IUPAC name of (2S,3S,4S,5R)-6-[(5-cyano-1,3-thiazol-2-yl)-[4-[[4-(methylcarbamoyl)piperazin-1-yl]methyl]-2-pyridinyl]amino]-3,4,5-trihydroxyoxane-2-carboxylic acid (CID 11410038) is (2S,3S,4S,5R)-6-[(5-cyano-1,3-thiazol-2-yl)-[4-[[4-(methylcarbamoyl)piperazin-1-yl]methyl]-2-pyridinyl]amino]-3,4,5-trihydroxyoxane-2-carboxylic acid.
What is the SMILES notation for (2S,3S,4S,5R)-6-[(5-cyano-1,3-thiazol-2-yl)-[4-[[4-(methylcarbamoyl)piperazin-1-yl]methyl]-2-pyridinyl]amino]-3,4,5-trihydroxyoxane-2-carboxylic acid?
The canonical SMILES for (2S,3S,4S,5R)-6-[(5-cyano-1,3-thiazol-2-yl)-[4-[[4-(methylcarbamoyl)piperazin-1-yl]methyl]-2-pyridinyl]amino]-3,4,5-trihydroxyoxane-2-carboxylic acid is CNC(=O)N1CCN(Cc2ccnc(N(c3ncc(C#N)s3)C3O[C@H](C(=O)O)[C@@H](O)[C@H](O)[C@H]3O)c2)CC1.
What is the InChIKey of (2S,3S,4S,5R)-6-[(5-cyano-1,3-thiazol-2-yl)-[4-[[4-(methylcarbamoyl)piperazin-1-yl]methyl]-2-pyridinyl]amino]-3,4,5-trihydroxyoxane-2-carboxylic acid?
The InChIKey is XLYJTPUDCKRSIT-BMMZCLLGSA-N. The full InChI is InChI=1S/C22H27N7O7S/c1-24-21(35)28-6-4-27(5-7-28)11-12-2-3-25-14(8-12)29(22-26-10-13(9-23)37-22)19-17(32)15(30)16(31)18(36-19)20(33)34/h2-3,8,10,15-19,30-32H,4-7,11H2,1H3,(H,24,35)(H,33,34)/t15-,16-,17+,18-,19?/m0/s1.
What are the key properties of (2S,3S,4S,5R)-6-[(5-cyano-1,3-thiazol-2-yl)-[4-[[4-(methylcarbamoyl)piperazin-1-yl]methyl]-2-pyridinyl]amino]-3,4,5-trihydroxyoxane-2-carboxylic acid?
(2S,3S,4S,5R)-6-[(5-cyano-1,3-thiazol-2-yl)-[4-[[4-(methylcarbamoyl)piperazin-1-yl]methyl]-2-pyridinyl]amino]-3,4,5-trihydroxyoxane-2-carboxylic acid has a molecular weight of 533.57 g/mol, XLogP of -1.10, 6 rotatable bonds, 5 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,3S,4S,5R)-6-[(5-cyano-1,3-thiazol-2-yl)-[4-[[4-(methylcarbamoyl)piperazin-1-yl]methyl]-2-pyridinyl]amino]-3,4,5-trihydroxyoxane-2-carboxylic acid is sourced from PubChem (CID 11410038), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).