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

C29H36Cl2N8O4S — CID 59402546

IUPAC2-[(3S,4R)-4-[(3,4-dichloro-5-methyl-1H-pyrrole-2-carbonyl)amino]-3-methylpiperidin-1-yl]-4-[5-[4-(oxolan-2-ylmethyl)piperazin-1-yl]pyrazin-2-yl]-1,3-thiazole-5-carboxylic acid
SMILESCc1[nH]c(C(=O)N[C@@H]2CCN(c3nc(-c4cnc(N5CCN(CC6CCCO6)CC5)cn4)c(C(=O)O)s3)C[C@@H]2C)c(Cl)c1Cl
InChIInChI=1S/C29H36Cl2N8O4S/c1-16-14-39(6-5-19(16)35-27(40)25-23(31)22(30)17(2)34-25)29-36-24(26(44-29)28(41)42)20-12-33-21(13-32-20)38-9-7-37(8-10-38)15-18-4-3-11-43-18/h12-13,16,18-19,34H,3-11,14-15H2,1-2H3,(H,35,40)(H,41,42)/t16-,18?,19+/m0/s1
InChIKeyNOQHGXUDFHELAK-DDPXNHEPSA-N
MW663.63 g/mol
LogP4.19
Rot. Bonds8

About 2-[(3S,4R)-4-[(3,4-dichloro-5-methyl-1H-pyrrole-2-carbonyl)amino]-3-methylpiperidin-1-yl]-4-[5-[4-(oxolan-2-ylmethyl)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-methylpiperidin-1-yl]-4-[5-[4-(oxolan-2-ylmethyl)piperazin-1-yl]pyrazin-2-yl]-1,3-thiazole-5-carboxylic acid (PubChem CID 59402546) has the molecular formula C29H36Cl2N8O4S and a molecular weight of 663.63 g/mol. Its IUPAC name is 2-[(3S,4R)-4-[(3,4-dichloro-5-methyl-1H-pyrrole-2-carbonyl)amino]-3-methylpiperidin-1-yl]-4-[5-[4-(oxolan-2-ylmethyl)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-methylpiperidin-1-yl]-4-[5-[4-(oxolan-2-ylmethyl)piperazin-1-yl]pyrazin-2-yl]-1,3-thiazole-5-carboxylic acid
PubChem CID59402546
Molecular FormulaC29H36Cl2N8O4S
Molecular Weight663.63 g/mol
Exact Mass662.20
IUPAC Name2-[(3S,4R)-4-[(3,4-dichloro-5-methyl-1H-pyrrole-2-carbonyl)amino]-3-methylpiperidin-1-yl]-4-[5-[4-(oxolan-2-ylmethyl)piperazin-1-yl]pyrazin-2-yl]-1,3-thiazole-5-carboxylic acid
SMILESCc1[nH]c(C(=O)N[C@@H]2CCN(c3nc(-c4cnc(N5CCN(CC6CCCO6)CC5)cn4)c(C(=O)O)s3)C[C@@H]2C)c(Cl)c1Cl
InChIInChI=1S/C29H36Cl2N8O4S/c1-16-14-39(6-5-19(16)35-27(40)25-23(31)22(30)17(2)34-25)29-36-24(26(44-29)28(41)42)20-12-33-21(13-32-20)38-9-7-37(8-10-38)15-18-4-3-11-43-18/h12-13,16,18-19,34H,3-11,14-15H2,1-2H3,(H,35,40)(H,41,42)/t16-,18?,19+/m0/s1
InChIKeyNOQHGXUDFHELAK-DDPXNHEPSA-N
XLogP4.19
TPSA139.81 Ų
H-Bond Donors3
H-Bond Acceptors10
Rotatable Bonds8
Heavy Atoms44
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500663.63
LogP ≤ 54.19
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1010

Analyze 2-[(3S,4R)-4-[(3,4-dichloro-5-methyl-1H-pyrrole-2-carbonyl)amino]-3-methylpiperidin-1-yl]-4-[5-[4-(oxolan-2-ylmethyl)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-methylpiperidin-1-yl]-4-[5-[4-(oxolan-2-ylmethyl)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-methylpiperidin-1-yl]-4-[5-[4-(oxolan-2-ylmethyl)piperazin-1-yl]pyrazin-2-yl]-1,3-thiazole-5-carboxylic acid (CID 59402546) is 2-[(3S,4R)-4-[(3,4-dichloro-5-methyl-1H-pyrrole-2-carbonyl)amino]-3-methylpiperidin-1-yl]-4-[5-[4-(oxolan-2-ylmethyl)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-methylpiperidin-1-yl]-4-[5-[4-(oxolan-2-ylmethyl)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-methylpiperidin-1-yl]-4-[5-[4-(oxolan-2-ylmethyl)piperazin-1-yl]pyrazin-2-yl]-1,3-thiazole-5-carboxylic acid is Cc1[nH]c(C(=O)N[C@@H]2CCN(c3nc(-c4cnc(N5CCN(CC6CCCO6)CC5)cn4)c(C(=O)O)s3)C[C@@H]2C)c(Cl)c1Cl.
What is the InChIKey of 2-[(3S,4R)-4-[(3,4-dichloro-5-methyl-1H-pyrrole-2-carbonyl)amino]-3-methylpiperidin-1-yl]-4-[5-[4-(oxolan-2-ylmethyl)piperazin-1-yl]pyrazin-2-yl]-1,3-thiazole-5-carboxylic acid?
The InChIKey is NOQHGXUDFHELAK-DDPXNHEPSA-N. The full InChI is InChI=1S/C29H36Cl2N8O4S/c1-16-14-39(6-5-19(16)35-27(40)25-23(31)22(30)17(2)34-25)29-36-24(26(44-29)28(41)42)20-12-33-21(13-32-20)38-9-7-37(8-10-38)15-18-4-3-11-43-18/h12-13,16,18-19,34H,3-11,14-15H2,1-2H3,(H,35,40)(H,41,42)/t16-,18?,19+/m0/s1.
What are the key properties of 2-[(3S,4R)-4-[(3,4-dichloro-5-methyl-1H-pyrrole-2-carbonyl)amino]-3-methylpiperidin-1-yl]-4-[5-[4-(oxolan-2-ylmethyl)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-methylpiperidin-1-yl]-4-[5-[4-(oxolan-2-ylmethyl)piperazin-1-yl]pyrazin-2-yl]-1,3-thiazole-5-carboxylic acid has a molecular weight of 663.63 g/mol, XLogP of 4.19, 8 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-methylpiperidin-1-yl]-4-[5-[4-(oxolan-2-ylmethyl)piperazin-1-yl]pyrazin-2-yl]-1,3-thiazole-5-carboxylic acid is sourced from PubChem (CID 59402546), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).