2-[(3S,4R)-4-[(3,4-dichloro-5-methyl-1H-pyrrole-2-carbonyl)amino]-3-methoxypiperidin-1-yl]-4-[5-[(3R)-3-methylpiperazin-1-yl]pyrazin-2-yl]-1,3-thiazole-5-carboxylic acid

C25H30Cl2N8O4S — CID 59402538

IUPAC2-[(3S,4R)-4-[(3,4-dichloro-5-methyl-1H-pyrrole-2-carbonyl)amino]-3-methoxypiperidin-1-yl]-4-[5-[(3R)-3-methylpiperazin-1-yl]pyrazin-2-yl]-1,3-thiazole-5-carboxylic acid
SMILESCO[C@H]1CN(c2nc(-c3cnc(N4CCN[C@H](C)C4)cn3)c(C(=O)O)s2)CC[C@H]1NC(=O)c1[nH]c(C)c(Cl)c1Cl
InChIInChI=1S/C25H30Cl2N8O4S/c1-12-10-34(7-5-28-12)17-9-29-15(8-30-17)20-22(24(37)38)40-25(33-20)35-6-4-14(16(11-35)39-3)32-23(36)21-19(27)18(26)13(2)31-21/h8-9,12,14,16,28,31H,4-7,10-11H2,1-3H3,(H,32,36)(H,37,38)/t12-,14-,16+/m1/s1
InChIKeyZRDRLRRPIFKROC-XPKDYRNWSA-N
MW609.54 g/mol
LogP3.06
Rot. Bonds7

About 2-[(3S,4R)-4-[(3,4-dichloro-5-methyl-1H-pyrrole-2-carbonyl)amino]-3-methoxypiperidin-1-yl]-4-[5-[(3R)-3-methylpiperazin-1-yl]pyrazin-2-yl]-1,3-thiazole-5-carboxylic acid

2-[(3S,4R)-4-[(3,4-dichloro-5-methyl-1H-pyrrole-2-carbonyl)amino]-3-methoxypiperidin-1-yl]-4-[5-[(3R)-3-methylpiperazin-1-yl]pyrazin-2-yl]-1,3-thiazole-5-carboxylic acid (PubChem CID 59402538) has the molecular formula C25H30Cl2N8O4S and a molecular weight of 609.54 g/mol. Its IUPAC name is 2-[(3S,4R)-4-[(3,4-dichloro-5-methyl-1H-pyrrole-2-carbonyl)amino]-3-methoxypiperidin-1-yl]-4-[5-[(3R)-3-methylpiperazin-1-yl]pyrazin-2-yl]-1,3-thiazole-5-carboxylic acid.

Molecular Properties

Compound Name2-[(3S,4R)-4-[(3,4-dichloro-5-methyl-1H-pyrrole-2-carbonyl)amino]-3-methoxypiperidin-1-yl]-4-[5-[(3R)-3-methylpiperazin-1-yl]pyrazin-2-yl]-1,3-thiazole-5-carboxylic acid
PubChem CID59402538
Molecular FormulaC25H30Cl2N8O4S
Molecular Weight609.54 g/mol
Exact Mass608.15
IUPAC Name2-[(3S,4R)-4-[(3,4-dichloro-5-methyl-1H-pyrrole-2-carbonyl)amino]-3-methoxypiperidin-1-yl]-4-[5-[(3R)-3-methylpiperazin-1-yl]pyrazin-2-yl]-1,3-thiazole-5-carboxylic acid
SMILESCO[C@H]1CN(c2nc(-c3cnc(N4CCN[C@H](C)C4)cn3)c(C(=O)O)s2)CC[C@H]1NC(=O)c1[nH]c(C)c(Cl)c1Cl
InChIInChI=1S/C25H30Cl2N8O4S/c1-12-10-34(7-5-28-12)17-9-29-15(8-30-17)20-22(24(37)38)40-25(33-20)35-6-4-14(16(11-35)39-3)32-23(36)21-19(27)18(26)13(2)31-21/h8-9,12,14,16,28,31H,4-7,10-11H2,1-3H3,(H,32,36)(H,37,38)/t12-,14-,16+/m1/s1
InChIKeyZRDRLRRPIFKROC-XPKDYRNWSA-N
XLogP3.06
TPSA148.60 Ų
H-Bond Donors4
H-Bond Acceptors10
Rotatable Bonds7
Heavy Atoms40
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500609.54
LogP ≤ 53.06
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1010

Analyze 2-[(3S,4R)-4-[(3,4-dichloro-5-methyl-1H-pyrrole-2-carbonyl)amino]-3-methoxypiperidin-1-yl]-4-[5-[(3R)-3-methylpiperazin-1-yl]pyrazin-2-yl]-1,3-thiazole-5-carboxylic acid with MolForge

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Frequently Asked Questions

What is the IUPAC name of 2-[(3S,4R)-4-[(3,4-dichloro-5-methyl-1H-pyrrole-2-carbonyl)amino]-3-methoxypiperidin-1-yl]-4-[5-[(3R)-3-methylpiperazin-1-yl]pyrazin-2-yl]-1,3-thiazole-5-carboxylic acid?
The IUPAC name of 2-[(3S,4R)-4-[(3,4-dichloro-5-methyl-1H-pyrrole-2-carbonyl)amino]-3-methoxypiperidin-1-yl]-4-[5-[(3R)-3-methylpiperazin-1-yl]pyrazin-2-yl]-1,3-thiazole-5-carboxylic acid (CID 59402538) is 2-[(3S,4R)-4-[(3,4-dichloro-5-methyl-1H-pyrrole-2-carbonyl)amino]-3-methoxypiperidin-1-yl]-4-[5-[(3R)-3-methylpiperazin-1-yl]pyrazin-2-yl]-1,3-thiazole-5-carboxylic acid.
What is the SMILES notation for 2-[(3S,4R)-4-[(3,4-dichloro-5-methyl-1H-pyrrole-2-carbonyl)amino]-3-methoxypiperidin-1-yl]-4-[5-[(3R)-3-methylpiperazin-1-yl]pyrazin-2-yl]-1,3-thiazole-5-carboxylic acid?
The canonical SMILES for 2-[(3S,4R)-4-[(3,4-dichloro-5-methyl-1H-pyrrole-2-carbonyl)amino]-3-methoxypiperidin-1-yl]-4-[5-[(3R)-3-methylpiperazin-1-yl]pyrazin-2-yl]-1,3-thiazole-5-carboxylic acid is CO[C@H]1CN(c2nc(-c3cnc(N4CCN[C@H](C)C4)cn3)c(C(=O)O)s2)CC[C@H]1NC(=O)c1[nH]c(C)c(Cl)c1Cl.
What is the InChIKey of 2-[(3S,4R)-4-[(3,4-dichloro-5-methyl-1H-pyrrole-2-carbonyl)amino]-3-methoxypiperidin-1-yl]-4-[5-[(3R)-3-methylpiperazin-1-yl]pyrazin-2-yl]-1,3-thiazole-5-carboxylic acid?
The InChIKey is ZRDRLRRPIFKROC-XPKDYRNWSA-N. The full InChI is InChI=1S/C25H30Cl2N8O4S/c1-12-10-34(7-5-28-12)17-9-29-15(8-30-17)20-22(24(37)38)40-25(33-20)35-6-4-14(16(11-35)39-3)32-23(36)21-19(27)18(26)13(2)31-21/h8-9,12,14,16,28,31H,4-7,10-11H2,1-3H3,(H,32,36)(H,37,38)/t12-,14-,16+/m1/s1.
What are the key properties of 2-[(3S,4R)-4-[(3,4-dichloro-5-methyl-1H-pyrrole-2-carbonyl)amino]-3-methoxypiperidin-1-yl]-4-[5-[(3R)-3-methylpiperazin-1-yl]pyrazin-2-yl]-1,3-thiazole-5-carboxylic acid?
2-[(3S,4R)-4-[(3,4-dichloro-5-methyl-1H-pyrrole-2-carbonyl)amino]-3-methoxypiperidin-1-yl]-4-[5-[(3R)-3-methylpiperazin-1-yl]pyrazin-2-yl]-1,3-thiazole-5-carboxylic acid has a molecular weight of 609.54 g/mol, XLogP of 3.06, 7 rotatable bonds, 4 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(3S,4R)-4-[(3,4-dichloro-5-methyl-1H-pyrrole-2-carbonyl)amino]-3-methoxypiperidin-1-yl]-4-[5-[(3R)-3-methylpiperazin-1-yl]pyrazin-2-yl]-1,3-thiazole-5-carboxylic acid is sourced from PubChem (CID 59402538), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).