[2-[(3S,4R)-4-[(3,4-dichloro-5-methyl-1H-pyrrole-2-carbonyl)amino]-3-methoxypiperidin-1-yl]-4-[1-(2-methoxyethyl)imidazol-2-yl]-1,3-thiazol-5-yl] hydrogen carbonate

C22H26Cl2N6O6S — CID 68629959

IUPAC[2-[(3S,4R)-4-[(3,4-dichloro-5-methyl-1H-pyrrole-2-carbonyl)amino]-3-methoxypiperidin-1-yl]-4-[1-(2-methoxyethyl)imidazol-2-yl]-1,3-thiazol-5-yl] hydrogen carbonate
SMILESCOCCn1ccnc1-c1nc(N2CC[C@@H](NC(=O)c3[nH]c(C)c(Cl)c3Cl)[C@@H](OC)C2)sc1OC(=O)O
InChIInChI=1S/C22H26Cl2N6O6S/c1-11-14(23)15(24)16(26-11)19(31)27-12-4-6-30(10-13(12)35-3)21-28-17(20(37-21)36-22(32)33)18-25-5-7-29(18)8-9-34-2/h5,7,12-13,26H,4,6,8-10H2,1-3H3,(H,27,31)(H,32,33)/t12-,13+/m1/s1
InChIKeyDQPFZDSQPYSUJT-OLZOCXBDSA-N
MW573.46 g/mol
LogP3.68
Rot. Bonds9

About [2-[(3S,4R)-4-[(3,4-dichloro-5-methyl-1H-pyrrole-2-carbonyl)amino]-3-methoxypiperidin-1-yl]-4-[1-(2-methoxyethyl)imidazol-2-yl]-1,3-thiazol-5-yl] hydrogen carbonate

[2-[(3S,4R)-4-[(3,4-dichloro-5-methyl-1H-pyrrole-2-carbonyl)amino]-3-methoxypiperidin-1-yl]-4-[1-(2-methoxyethyl)imidazol-2-yl]-1,3-thiazol-5-yl] hydrogen carbonate (PubChem CID 68629959) has the molecular formula C22H26Cl2N6O6S and a molecular weight of 573.46 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-[1-(2-methoxyethyl)imidazol-2-yl]-1,3-thiazol-5-yl] hydrogen carbonate.

Molecular Properties

Compound Name[2-[(3S,4R)-4-[(3,4-dichloro-5-methyl-1H-pyrrole-2-carbonyl)amino]-3-methoxypiperidin-1-yl]-4-[1-(2-methoxyethyl)imidazol-2-yl]-1,3-thiazol-5-yl] hydrogen carbonate
PubChem CID68629959
Molecular FormulaC22H26Cl2N6O6S
Molecular Weight573.46 g/mol
Exact Mass572.10
IUPAC Name[2-[(3S,4R)-4-[(3,4-dichloro-5-methyl-1H-pyrrole-2-carbonyl)amino]-3-methoxypiperidin-1-yl]-4-[1-(2-methoxyethyl)imidazol-2-yl]-1,3-thiazol-5-yl] hydrogen carbonate
SMILESCOCCn1ccnc1-c1nc(N2CC[C@@H](NC(=O)c3[nH]c(C)c(Cl)c3Cl)[C@@H](OC)C2)sc1OC(=O)O
InChIInChI=1S/C22H26Cl2N6O6S/c1-11-14(23)15(24)16(26-11)19(31)27-12-4-6-30(10-13(12)35-3)21-28-17(20(37-21)36-22(32)33)18-25-5-7-29(18)8-9-34-2/h5,7,12-13,26H,4,6,8-10H2,1-3H3,(H,27,31)(H,32,33)/t12-,13+/m1/s1
InChIKeyDQPFZDSQPYSUJT-OLZOCXBDSA-N
XLogP3.68
TPSA143.83 Ų
H-Bond Donors3
H-Bond Acceptors10
Rotatable Bonds9
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500573.46
LogP ≤ 53.68
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1010

Analyze [2-[(3S,4R)-4-[(3,4-dichloro-5-methyl-1H-pyrrole-2-carbonyl)amino]-3-methoxypiperidin-1-yl]-4-[1-(2-methoxyethyl)imidazol-2-yl]-1,3-thiazol-5-yl] hydrogen carbonate 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-[1-(2-methoxyethyl)imidazol-2-yl]-1,3-thiazol-5-yl] hydrogen carbonate?
The IUPAC name of [2-[(3S,4R)-4-[(3,4-dichloro-5-methyl-1H-pyrrole-2-carbonyl)amino]-3-methoxypiperidin-1-yl]-4-[1-(2-methoxyethyl)imidazol-2-yl]-1,3-thiazol-5-yl] hydrogen carbonate (CID 68629959) is [2-[(3S,4R)-4-[(3,4-dichloro-5-methyl-1H-pyrrole-2-carbonyl)amino]-3-methoxypiperidin-1-yl]-4-[1-(2-methoxyethyl)imidazol-2-yl]-1,3-thiazol-5-yl] hydrogen carbonate.
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-[1-(2-methoxyethyl)imidazol-2-yl]-1,3-thiazol-5-yl] hydrogen carbonate?
The canonical SMILES for [2-[(3S,4R)-4-[(3,4-dichloro-5-methyl-1H-pyrrole-2-carbonyl)amino]-3-methoxypiperidin-1-yl]-4-[1-(2-methoxyethyl)imidazol-2-yl]-1,3-thiazol-5-yl] hydrogen carbonate is COCCn1ccnc1-c1nc(N2CC[C@@H](NC(=O)c3[nH]c(C)c(Cl)c3Cl)[C@@H](OC)C2)sc1OC(=O)O.
What is the InChIKey of [2-[(3S,4R)-4-[(3,4-dichloro-5-methyl-1H-pyrrole-2-carbonyl)amino]-3-methoxypiperidin-1-yl]-4-[1-(2-methoxyethyl)imidazol-2-yl]-1,3-thiazol-5-yl] hydrogen carbonate?
The InChIKey is DQPFZDSQPYSUJT-OLZOCXBDSA-N. The full InChI is InChI=1S/C22H26Cl2N6O6S/c1-11-14(23)15(24)16(26-11)19(31)27-12-4-6-30(10-13(12)35-3)21-28-17(20(37-21)36-22(32)33)18-25-5-7-29(18)8-9-34-2/h5,7,12-13,26H,4,6,8-10H2,1-3H3,(H,27,31)(H,32,33)/t12-,13+/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-[1-(2-methoxyethyl)imidazol-2-yl]-1,3-thiazol-5-yl] hydrogen carbonate?
[2-[(3S,4R)-4-[(3,4-dichloro-5-methyl-1H-pyrrole-2-carbonyl)amino]-3-methoxypiperidin-1-yl]-4-[1-(2-methoxyethyl)imidazol-2-yl]-1,3-thiazol-5-yl] hydrogen carbonate has a molecular weight of 573.46 g/mol, XLogP of 3.68, 9 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-methoxypiperidin-1-yl]-4-[1-(2-methoxyethyl)imidazol-2-yl]-1,3-thiazol-5-yl] hydrogen carbonate is sourced from PubChem (CID 68629959), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).