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

C29H38Cl2N8O4S — CID 59402482

IUPAC2-[(3S,4R)-4-[(3,4-dichloro-5-methyl-1H-pyrrole-2-carbonyl)amino]-3-ethoxypiperidin-1-yl]-4-[5-[4-(2-methylpropyl)piperazin-1-yl]pyrazin-2-yl]-1,3-thiazole-5-carboxylic acid
SMILESCCO[C@H]1CN(c2nc(-c3cnc(N4CCN(CC(C)C)CC4)cn3)c(C(=O)O)s2)CC[C@H]1NC(=O)c1[nH]c(C)c(Cl)c1Cl
InChIInChI=1S/C29H38Cl2N8O4S/c1-5-43-20-15-39(7-6-18(20)35-27(40)25-23(31)22(30)17(4)34-25)29-36-24(26(44-29)28(41)42)19-12-33-21(13-32-19)38-10-8-37(9-11-38)14-16(2)3/h12-13,16,18,20,34H,5-11,14-15H2,1-4H3,(H,35,40)(H,41,42)/t18-,20+/m1/s1
InChIKeyQTPMGIJVTPQSMZ-QUCCMNQESA-N
MW665.65 g/mol
LogP4.43
Rot. Bonds10

About 2-[(3S,4R)-4-[(3,4-dichloro-5-methyl-1H-pyrrole-2-carbonyl)amino]-3-ethoxypiperidin-1-yl]-4-[5-[4-(2-methylpropyl)piperazin-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-ethoxypiperidin-1-yl]-4-[5-[4-(2-methylpropyl)piperazin-1-yl]pyrazin-2-yl]-1,3-thiazole-5-carboxylic acid (PubChem CID 59402482) has the molecular formula C29H38Cl2N8O4S and a molecular weight of 665.65 g/mol. Its IUPAC name is 2-[(3S,4R)-4-[(3,4-dichloro-5-methyl-1H-pyrrole-2-carbonyl)amino]-3-ethoxypiperidin-1-yl]-4-[5-[4-(2-methylpropyl)piperazin-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-ethoxypiperidin-1-yl]-4-[5-[4-(2-methylpropyl)piperazin-1-yl]pyrazin-2-yl]-1,3-thiazole-5-carboxylic acid
PubChem CID59402482
Molecular FormulaC29H38Cl2N8O4S
Molecular Weight665.65 g/mol
Exact Mass664.21
IUPAC Name2-[(3S,4R)-4-[(3,4-dichloro-5-methyl-1H-pyrrole-2-carbonyl)amino]-3-ethoxypiperidin-1-yl]-4-[5-[4-(2-methylpropyl)piperazin-1-yl]pyrazin-2-yl]-1,3-thiazole-5-carboxylic acid
SMILESCCO[C@H]1CN(c2nc(-c3cnc(N4CCN(CC(C)C)CC4)cn3)c(C(=O)O)s2)CC[C@H]1NC(=O)c1[nH]c(C)c(Cl)c1Cl
InChIInChI=1S/C29H38Cl2N8O4S/c1-5-43-20-15-39(7-6-18(20)35-27(40)25-23(31)22(30)17(4)34-25)29-36-24(26(44-29)28(41)42)19-12-33-21(13-32-19)38-10-8-37(9-11-38)14-16(2)3/h12-13,16,18,20,34H,5-11,14-15H2,1-4H3,(H,35,40)(H,41,42)/t18-,20+/m1/s1
InChIKeyQTPMGIJVTPQSMZ-QUCCMNQESA-N
XLogP4.43
TPSA139.81 Ų
H-Bond Donors3
H-Bond Acceptors10
Rotatable Bonds10
Heavy Atoms44
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500665.65
LogP ≤ 54.43
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1010

Analyze 2-[(3S,4R)-4-[(3,4-dichloro-5-methyl-1H-pyrrole-2-carbonyl)amino]-3-ethoxypiperidin-1-yl]-4-[5-[4-(2-methylpropyl)piperazin-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-ethoxypiperidin-1-yl]-4-[5-[4-(2-methylpropyl)piperazin-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-ethoxypiperidin-1-yl]-4-[5-[4-(2-methylpropyl)piperazin-1-yl]pyrazin-2-yl]-1,3-thiazole-5-carboxylic acid (CID 59402482) is 2-[(3S,4R)-4-[(3,4-dichloro-5-methyl-1H-pyrrole-2-carbonyl)amino]-3-ethoxypiperidin-1-yl]-4-[5-[4-(2-methylpropyl)piperazin-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-ethoxypiperidin-1-yl]-4-[5-[4-(2-methylpropyl)piperazin-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-ethoxypiperidin-1-yl]-4-[5-[4-(2-methylpropyl)piperazin-1-yl]pyrazin-2-yl]-1,3-thiazole-5-carboxylic acid is CCO[C@H]1CN(c2nc(-c3cnc(N4CCN(CC(C)C)CC4)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-ethoxypiperidin-1-yl]-4-[5-[4-(2-methylpropyl)piperazin-1-yl]pyrazin-2-yl]-1,3-thiazole-5-carboxylic acid?
The InChIKey is QTPMGIJVTPQSMZ-QUCCMNQESA-N. The full InChI is InChI=1S/C29H38Cl2N8O4S/c1-5-43-20-15-39(7-6-18(20)35-27(40)25-23(31)22(30)17(4)34-25)29-36-24(26(44-29)28(41)42)19-12-33-21(13-32-19)38-10-8-37(9-11-38)14-16(2)3/h12-13,16,18,20,34H,5-11,14-15H2,1-4H3,(H,35,40)(H,41,42)/t18-,20+/m1/s1.
What are the key properties of 2-[(3S,4R)-4-[(3,4-dichloro-5-methyl-1H-pyrrole-2-carbonyl)amino]-3-ethoxypiperidin-1-yl]-4-[5-[4-(2-methylpropyl)piperazin-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-ethoxypiperidin-1-yl]-4-[5-[4-(2-methylpropyl)piperazin-1-yl]pyrazin-2-yl]-1,3-thiazole-5-carboxylic acid has a molecular weight of 665.65 g/mol, XLogP of 4.43, 10 rotatable bonds, 3 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-ethoxypiperidin-1-yl]-4-[5-[4-(2-methylpropyl)piperazin-1-yl]pyrazin-2-yl]-1,3-thiazole-5-carboxylic acid is sourced from PubChem (CID 59402482), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).