N-[(1S,3R)-3-(2,1,3-benzothiadiazol-5-ylmethylamino)cyclohexyl]-N-ethyl-1H-pyrrolo[3,2-b]pyridine-2-carboxamide

C23H26N6OS — CID 155076769

IUPACN-[(1S,3R)-3-(2,1,3-benzothiadiazol-5-ylmethylamino)cyclohexyl]-N-ethyl-1H-pyrrolo[3,2-b]pyridine-2-carboxamide
SMILESCCN(C(=O)c1cc2ncccc2[nH]1)[C@H]1CCC[C@@H](NCc2ccc3nsnc3c2)C1
InChIInChI=1S/C23H26N6OS/c1-2-29(23(30)22-13-20-18(26-22)7-4-10-24-20)17-6-3-5-16(12-17)25-14-15-8-9-19-21(11-15)28-31-27-19/h4,7-11,13,16-17,25-26H,2-3,5-6,12,14H2,1H3/t16-,17+/m1/s1
InChIKeyUGHKOIWBKDTCET-SJORKVTESA-N
MW434.57 g/mol
LogP4.13
Rot. Bonds6

About N-[(1S,3R)-3-(2,1,3-benzothiadiazol-5-ylmethylamino)cyclohexyl]-N-ethyl-1H-pyrrolo[3,2-b]pyridine-2-carboxamide

N-[(1S,3R)-3-(2,1,3-benzothiadiazol-5-ylmethylamino)cyclohexyl]-N-ethyl-1H-pyrrolo[3,2-b]pyridine-2-carboxamide (PubChem CID 155076769) has the molecular formula C23H26N6OS and a molecular weight of 434.57 g/mol. Its IUPAC name is N-[(1S,3R)-3-(2,1,3-benzothiadiazol-5-ylmethylamino)cyclohexyl]-N-ethyl-1H-pyrrolo[3,2-b]pyridine-2-carboxamide.

Molecular Properties

Compound NameN-[(1S,3R)-3-(2,1,3-benzothiadiazol-5-ylmethylamino)cyclohexyl]-N-ethyl-1H-pyrrolo[3,2-b]pyridine-2-carboxamide
PubChem CID155076769
Molecular FormulaC23H26N6OS
Molecular Weight434.57 g/mol
Exact Mass434.19
IUPAC NameN-[(1S,3R)-3-(2,1,3-benzothiadiazol-5-ylmethylamino)cyclohexyl]-N-ethyl-1H-pyrrolo[3,2-b]pyridine-2-carboxamide
SMILESCCN(C(=O)c1cc2ncccc2[nH]1)[C@H]1CCC[C@@H](NCc2ccc3nsnc3c2)C1
InChIInChI=1S/C23H26N6OS/c1-2-29(23(30)22-13-20-18(26-22)7-4-10-24-20)17-6-3-5-16(12-17)25-14-15-8-9-19-21(11-15)28-31-27-19/h4,7-11,13,16-17,25-26H,2-3,5-6,12,14H2,1H3/t16-,17+/m1/s1
InChIKeyUGHKOIWBKDTCET-SJORKVTESA-N
XLogP4.13
TPSA86.80 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500434.57
LogP ≤ 54.13
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of N-[(1S,3R)-3-(2,1,3-benzothiadiazol-5-ylmethylamino)cyclohexyl]-N-ethyl-1H-pyrrolo[3,2-b]pyridine-2-carboxamide?
The IUPAC name of N-[(1S,3R)-3-(2,1,3-benzothiadiazol-5-ylmethylamino)cyclohexyl]-N-ethyl-1H-pyrrolo[3,2-b]pyridine-2-carboxamide (CID 155076769) is N-[(1S,3R)-3-(2,1,3-benzothiadiazol-5-ylmethylamino)cyclohexyl]-N-ethyl-1H-pyrrolo[3,2-b]pyridine-2-carboxamide.
What is the SMILES notation for N-[(1S,3R)-3-(2,1,3-benzothiadiazol-5-ylmethylamino)cyclohexyl]-N-ethyl-1H-pyrrolo[3,2-b]pyridine-2-carboxamide?
The canonical SMILES for N-[(1S,3R)-3-(2,1,3-benzothiadiazol-5-ylmethylamino)cyclohexyl]-N-ethyl-1H-pyrrolo[3,2-b]pyridine-2-carboxamide is CCN(C(=O)c1cc2ncccc2[nH]1)[C@H]1CCC[C@@H](NCc2ccc3nsnc3c2)C1.
What is the InChIKey of N-[(1S,3R)-3-(2,1,3-benzothiadiazol-5-ylmethylamino)cyclohexyl]-N-ethyl-1H-pyrrolo[3,2-b]pyridine-2-carboxamide?
The InChIKey is UGHKOIWBKDTCET-SJORKVTESA-N. The full InChI is InChI=1S/C23H26N6OS/c1-2-29(23(30)22-13-20-18(26-22)7-4-10-24-20)17-6-3-5-16(12-17)25-14-15-8-9-19-21(11-15)28-31-27-19/h4,7-11,13,16-17,25-26H,2-3,5-6,12,14H2,1H3/t16-,17+/m1/s1.
What are the key properties of N-[(1S,3R)-3-(2,1,3-benzothiadiazol-5-ylmethylamino)cyclohexyl]-N-ethyl-1H-pyrrolo[3,2-b]pyridine-2-carboxamide?
N-[(1S,3R)-3-(2,1,3-benzothiadiazol-5-ylmethylamino)cyclohexyl]-N-ethyl-1H-pyrrolo[3,2-b]pyridine-2-carboxamide has a molecular weight of 434.57 g/mol, XLogP of 4.13, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(1S,3R)-3-(2,1,3-benzothiadiazol-5-ylmethylamino)cyclohexyl]-N-ethyl-1H-pyrrolo[3,2-b]pyridine-2-carboxamide is sourced from PubChem (CID 155076769), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).