N-(6-methoxy-1,3-benzothiazol-2-yl)-1-(1-propan-2-ylimidazol-4-yl)sulfonylpiperidine-4-carboxamide

C20H25N5O4S2 — CID 53085534

IUPACN-(6-methoxy-1,3-benzothiazol-2-yl)-1-(1-propan-2-ylimidazol-4-yl)sulfonylpiperidine-4-carboxamide
SMILESCOc1ccc2nc(NC(=O)C3CCN(S(=O)(=O)c4cn(C(C)C)cn4)CC3)sc2c1
InChIInChI=1S/C20H25N5O4S2/c1-13(2)24-11-18(21-12-24)31(27,28)25-8-6-14(7-9-25)19(26)23-20-22-16-5-4-15(29-3)10-17(16)30-20/h4-5,10-14H,6-9H2,1-3H3,(H,22,23,26)
InChIKeyDPHHUHOEGQBHOK-UHFFFAOYSA-N
MW463.59 g/mol
LogP3.12
Rot. Bonds6

About N-(6-methoxy-1,3-benzothiazol-2-yl)-1-(1-propan-2-ylimidazol-4-yl)sulfonylpiperidine-4-carboxamide

N-(6-methoxy-1,3-benzothiazol-2-yl)-1-(1-propan-2-ylimidazol-4-yl)sulfonylpiperidine-4-carboxamide (PubChem CID 53085534) has the molecular formula C20H25N5O4S2 and a molecular weight of 463.59 g/mol. Its IUPAC name is N-(6-methoxy-1,3-benzothiazol-2-yl)-1-(1-propan-2-ylimidazol-4-yl)sulfonylpiperidine-4-carboxamide.

Molecular Properties

Compound NameN-(6-methoxy-1,3-benzothiazol-2-yl)-1-(1-propan-2-ylimidazol-4-yl)sulfonylpiperidine-4-carboxamide
PubChem CID53085534
Molecular FormulaC20H25N5O4S2
Molecular Weight463.59 g/mol
Exact Mass463.13
IUPAC NameN-(6-methoxy-1,3-benzothiazol-2-yl)-1-(1-propan-2-ylimidazol-4-yl)sulfonylpiperidine-4-carboxamide
SMILESCOc1ccc2nc(NC(=O)C3CCN(S(=O)(=O)c4cn(C(C)C)cn4)CC3)sc2c1
InChIInChI=1S/C20H25N5O4S2/c1-13(2)24-11-18(21-12-24)31(27,28)25-8-6-14(7-9-25)19(26)23-20-22-16-5-4-15(29-3)10-17(16)30-20/h4-5,10-14H,6-9H2,1-3H3,(H,22,23,26)
InChIKeyDPHHUHOEGQBHOK-UHFFFAOYSA-N
XLogP3.12
TPSA106.42 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500463.59
LogP ≤ 53.12
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of N-(6-methoxy-1,3-benzothiazol-2-yl)-1-(1-propan-2-ylimidazol-4-yl)sulfonylpiperidine-4-carboxamide?
The IUPAC name of N-(6-methoxy-1,3-benzothiazol-2-yl)-1-(1-propan-2-ylimidazol-4-yl)sulfonylpiperidine-4-carboxamide (CID 53085534) is N-(6-methoxy-1,3-benzothiazol-2-yl)-1-(1-propan-2-ylimidazol-4-yl)sulfonylpiperidine-4-carboxamide.
What is the SMILES notation for N-(6-methoxy-1,3-benzothiazol-2-yl)-1-(1-propan-2-ylimidazol-4-yl)sulfonylpiperidine-4-carboxamide?
The canonical SMILES for N-(6-methoxy-1,3-benzothiazol-2-yl)-1-(1-propan-2-ylimidazol-4-yl)sulfonylpiperidine-4-carboxamide is COc1ccc2nc(NC(=O)C3CCN(S(=O)(=O)c4cn(C(C)C)cn4)CC3)sc2c1.
What is the InChIKey of N-(6-methoxy-1,3-benzothiazol-2-yl)-1-(1-propan-2-ylimidazol-4-yl)sulfonylpiperidine-4-carboxamide?
The InChIKey is DPHHUHOEGQBHOK-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H25N5O4S2/c1-13(2)24-11-18(21-12-24)31(27,28)25-8-6-14(7-9-25)19(26)23-20-22-16-5-4-15(29-3)10-17(16)30-20/h4-5,10-14H,6-9H2,1-3H3,(H,22,23,26).
What are the key properties of N-(6-methoxy-1,3-benzothiazol-2-yl)-1-(1-propan-2-ylimidazol-4-yl)sulfonylpiperidine-4-carboxamide?
N-(6-methoxy-1,3-benzothiazol-2-yl)-1-(1-propan-2-ylimidazol-4-yl)sulfonylpiperidine-4-carboxamide has a molecular weight of 463.59 g/mol, XLogP of 3.12, 6 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N-(6-methoxy-1,3-benzothiazol-2-yl)-1-(1-propan-2-ylimidazol-4-yl)sulfonylpiperidine-4-carboxamide is sourced from PubChem (CID 53085534), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).