N-[7-[(1R)-1-(1,3-benzothiazol-5-yl)ethyl]-5,6,8,9-tetrahydropyrido[2,3-d]azepin-3-yl]cyclopropanesulfonamide

C21H24N4O2S2 — CID 146412611

IUPACN-[7-[(1R)-1-(1,3-benzothiazol-5-yl)ethyl]-5,6,8,9-tetrahydropyrido[2,3-d]azepin-3-yl]cyclopropanesulfonamide
SMILESC[C@H](c1ccc2scnc2c1)N1CCc2cc(NS(=O)(=O)C3CC3)cnc2CC1
InChIInChI=1S/C21H24N4O2S2/c1-14(15-2-5-21-20(11-15)23-13-28-21)25-8-6-16-10-17(12-22-19(16)7-9-25)24-29(26,27)18-3-4-18/h2,5,10-14,18,24H,3-4,6-9H2,1H3/t14-/m1/s1
InChIKeyDFGPLDTYINAJRW-CQSZACIVSA-N
MW428.58 g/mol
LogP3.76
Rot. Bonds5

About N-[7-[(1R)-1-(1,3-benzothiazol-5-yl)ethyl]-5,6,8,9-tetrahydropyrido[2,3-d]azepin-3-yl]cyclopropanesulfonamide

N-[7-[(1R)-1-(1,3-benzothiazol-5-yl)ethyl]-5,6,8,9-tetrahydropyrido[2,3-d]azepin-3-yl]cyclopropanesulfonamide (PubChem CID 146412611) has the molecular formula C21H24N4O2S2 and a molecular weight of 428.58 g/mol. Its IUPAC name is N-[7-[(1R)-1-(1,3-benzothiazol-5-yl)ethyl]-5,6,8,9-tetrahydropyrido[2,3-d]azepin-3-yl]cyclopropanesulfonamide.

Molecular Properties

Compound NameN-[7-[(1R)-1-(1,3-benzothiazol-5-yl)ethyl]-5,6,8,9-tetrahydropyrido[2,3-d]azepin-3-yl]cyclopropanesulfonamide
PubChem CID146412611
Molecular FormulaC21H24N4O2S2
Molecular Weight428.58 g/mol
Exact Mass428.13
IUPAC NameN-[7-[(1R)-1-(1,3-benzothiazol-5-yl)ethyl]-5,6,8,9-tetrahydropyrido[2,3-d]azepin-3-yl]cyclopropanesulfonamide
SMILESC[C@H](c1ccc2scnc2c1)N1CCc2cc(NS(=O)(=O)C3CC3)cnc2CC1
InChIInChI=1S/C21H24N4O2S2/c1-14(15-2-5-21-20(11-15)23-13-28-21)25-8-6-16-10-17(12-22-19(16)7-9-25)24-29(26,27)18-3-4-18/h2,5,10-14,18,24H,3-4,6-9H2,1H3/t14-/m1/s1
InChIKeyDFGPLDTYINAJRW-CQSZACIVSA-N
XLogP3.76
TPSA75.19 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500428.58
LogP ≤ 53.76
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of N-[7-[(1R)-1-(1,3-benzothiazol-5-yl)ethyl]-5,6,8,9-tetrahydropyrido[2,3-d]azepin-3-yl]cyclopropanesulfonamide?
The IUPAC name of N-[7-[(1R)-1-(1,3-benzothiazol-5-yl)ethyl]-5,6,8,9-tetrahydropyrido[2,3-d]azepin-3-yl]cyclopropanesulfonamide (CID 146412611) is N-[7-[(1R)-1-(1,3-benzothiazol-5-yl)ethyl]-5,6,8,9-tetrahydropyrido[2,3-d]azepin-3-yl]cyclopropanesulfonamide.
What is the SMILES notation for N-[7-[(1R)-1-(1,3-benzothiazol-5-yl)ethyl]-5,6,8,9-tetrahydropyrido[2,3-d]azepin-3-yl]cyclopropanesulfonamide?
The canonical SMILES for N-[7-[(1R)-1-(1,3-benzothiazol-5-yl)ethyl]-5,6,8,9-tetrahydropyrido[2,3-d]azepin-3-yl]cyclopropanesulfonamide is C[C@H](c1ccc2scnc2c1)N1CCc2cc(NS(=O)(=O)C3CC3)cnc2CC1.
What is the InChIKey of N-[7-[(1R)-1-(1,3-benzothiazol-5-yl)ethyl]-5,6,8,9-tetrahydropyrido[2,3-d]azepin-3-yl]cyclopropanesulfonamide?
The InChIKey is DFGPLDTYINAJRW-CQSZACIVSA-N. The full InChI is InChI=1S/C21H24N4O2S2/c1-14(15-2-5-21-20(11-15)23-13-28-21)25-8-6-16-10-17(12-22-19(16)7-9-25)24-29(26,27)18-3-4-18/h2,5,10-14,18,24H,3-4,6-9H2,1H3/t14-/m1/s1.
What are the key properties of N-[7-[(1R)-1-(1,3-benzothiazol-5-yl)ethyl]-5,6,8,9-tetrahydropyrido[2,3-d]azepin-3-yl]cyclopropanesulfonamide?
N-[7-[(1R)-1-(1,3-benzothiazol-5-yl)ethyl]-5,6,8,9-tetrahydropyrido[2,3-d]azepin-3-yl]cyclopropanesulfonamide has a molecular weight of 428.58 g/mol, XLogP of 3.76, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[7-[(1R)-1-(1,3-benzothiazol-5-yl)ethyl]-5,6,8,9-tetrahydropyrido[2,3-d]azepin-3-yl]cyclopropanesulfonamide is sourced from PubChem (CID 146412611), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).