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

C22H18Cl2FN5O4S2 — CID 68630432

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

[4-(1,3-benzothiazol-2-yl)-2-[(3S,4R)-4-[(3,4-dichloro-5-methyl-1H-pyrrole-2-carbonyl)amino]-3-fluoropiperidin-1-yl]-1,3-thiazol-5-yl] hydrogen carbonate (PubChem CID 68630432) has the molecular formula C22H18Cl2FN5O4S2 and a molecular weight of 570.46 g/mol. Its IUPAC name is [4-(1,3-benzothiazol-2-yl)-2-[(3S,4R)-4-[(3,4-dichloro-5-methyl-1H-pyrrole-2-carbonyl)amino]-3-fluoropiperidin-1-yl]-1,3-thiazol-5-yl] hydrogen carbonate.

Molecular Properties

• Compound Name: [4-(1,3-benzothiazol-2-yl)-2-[(3S,4R)-4-[(3,4-dichloro-5-methyl-1H-pyrrole-2-carbonyl)amino]-3-fluoropiperidin-1-yl]-1,3-thiazol-5-yl] hydrogen carbonate
• PubChem CID: 68630432
• Molecular Formula: C22H18Cl2FN5O4S2
• Molecular Weight: 570.46 g/mol
• Exact Mass: 569.02
• IUPAC Name: [4-(1,3-benzothiazol-2-yl)-2-[(3S,4R)-4-[(3,4-dichloro-5-methyl-1H-pyrrole-2-carbonyl)amino]-3-fluoropiperidin-1-yl]-1,3-thiazol-5-yl] hydrogen carbonate
• SMILES: Cc1[nH]c(C(=O)N[C@@H]2CCN(c3nc(-c4nc5ccccc5s4)c(OC(=O)O)s3)C[C@@H]2F)c(Cl)c1Cl
• InChI: InChI=1S/C22H18Cl2FN5O4S2/c1-9-14(23)15(24)16(26-9)18(31)27-11-6-7-30(8-10(11)25)21-29-17(20(36-21)34-22(32)33)19-28-12-4-2-3-5-13(12)35-19/h2-5,10-11,26H,6-8H2,1H3,(H,27,31)(H,32,33)/t10-,11+/m0/s1
• InChIKey: IVSVLEQAEJDEMY-WDEREUQCSA-N
• XLogP: 5.77
• TPSA: 120.44 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 8
• Rotatable Bonds: 5
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	570.46
LogP ≤ 5	5.77
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of [4-(1,3-benzothiazol-2-yl)-2-[(3S,4R)-4-[(3,4-dichloro-5-methyl-1H-pyrrole-2-carbonyl)amino]-3-fluoropiperidin-1-yl]-1,3-thiazol-5-yl] hydrogen carbonate?

The IUPAC name of [4-(1,3-benzothiazol-2-yl)-2-[(3S,4R)-4-[(3,4-dichloro-5-methyl-1H-pyrrole-2-carbonyl)amino]-3-fluoropiperidin-1-yl]-1,3-thiazol-5-yl] hydrogen carbonate (CID 68630432) is [4-(1,3-benzothiazol-2-yl)-2-[(3S,4R)-4-[(3,4-dichloro-5-methyl-1H-pyrrole-2-carbonyl)amino]-3-fluoropiperidin-1-yl]-1,3-thiazol-5-yl] hydrogen carbonate.

What is the SMILES notation for [4-(1,3-benzothiazol-2-yl)-2-[(3S,4R)-4-[(3,4-dichloro-5-methyl-1H-pyrrole-2-carbonyl)amino]-3-fluoropiperidin-1-yl]-1,3-thiazol-5-yl] hydrogen carbonate?

The canonical SMILES for [4-(1,3-benzothiazol-2-yl)-2-[(3S,4R)-4-[(3,4-dichloro-5-methyl-1H-pyrrole-2-carbonyl)amino]-3-fluoropiperidin-1-yl]-1,3-thiazol-5-yl] hydrogen carbonate is Cc1[nH]c(C(=O)N[C@@H]2CCN(c3nc(-c4nc5ccccc5s4)c(OC(=O)O)s3)C[C@@H]2F)c(Cl)c1Cl.

What is the InChIKey of [4-(1,3-benzothiazol-2-yl)-2-[(3S,4R)-4-[(3,4-dichloro-5-methyl-1H-pyrrole-2-carbonyl)amino]-3-fluoropiperidin-1-yl]-1,3-thiazol-5-yl] hydrogen carbonate?

The InChIKey is IVSVLEQAEJDEMY-WDEREUQCSA-N. The full InChI is InChI=1S/C22H18Cl2FN5O4S2/c1-9-14(23)15(24)16(26-9)18(31)27-11-6-7-30(8-10(11)25)21-29-17(20(36-21)34-22(32)33)19-28-12-4-2-3-5-13(12)35-19/h2-5,10-11,26H,6-8H2,1H3,(H,27,31)(H,32,33)/t10-,11+/m0/s1.

What are the key properties of [4-(1,3-benzothiazol-2-yl)-2-[(3S,4R)-4-[(3,4-dichloro-5-methyl-1H-pyrrole-2-carbonyl)amino]-3-fluoropiperidin-1-yl]-1,3-thiazol-5-yl] hydrogen carbonate?

[4-(1,3-benzothiazol-2-yl)-2-[(3S,4R)-4-[(3,4-dichloro-5-methyl-1H-pyrrole-2-carbonyl)amino]-3-fluoropiperidin-1-yl]-1,3-thiazol-5-yl] hydrogen carbonate has a molecular weight of 570.46 g/mol, XLogP of 5.77, 5 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for [4-(1,3-benzothiazol-2-yl)-2-[(3S,4R)-4-[(3,4-dichloro-5-methyl-1H-pyrrole-2-carbonyl)amino]-3-fluoropiperidin-1-yl]-1,3-thiazol-5-yl] hydrogen carbonate is sourced from PubChem (CID 68630432), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).