N-[3-[5-[3-(methanesulfonamido)phenyl]-1,3-benzothiazol-2-yl]-4,5,6,7-tetrahydrothieno[2,3-c]pyridin-2-yl]-3-(2-methoxyethylamino)propanamide

C27H31N5O4S3 — CID 155551941

IUPACN-[3-[5-[3-(methanesulfonamido)phenyl]-1,3-benzothiazol-2-yl]-4,5,6,7-tetrahydrothieno[2,3-c]pyridin-2-yl]-3-(2-methoxyethylamino)propanamide
SMILESCOCCNCCC(=O)Nc1sc2c(c1-c1nc3cc(-c4cccc(NS(C)(=O)=O)c4)ccc3s1)CCNC2
InChIInChI=1S/C27H31N5O4S3/c1-36-13-12-28-11-9-24(33)31-27-25(20-8-10-29-16-23(20)38-27)26-30-21-15-18(6-7-22(21)37-26)17-4-3-5-19(14-17)32-39(2,34)35/h3-7,14-15,28-29,32H,8-13,16H2,1-2H3,(H,31,33)
InChIKeySNXVWSONAKOHTP-UHFFFAOYSA-N
MW585.78 g/mol
LogP4.27
Rot. Bonds11

About N-[3-[5-[3-(methanesulfonamido)phenyl]-1,3-benzothiazol-2-yl]-4,5,6,7-tetrahydrothieno[2,3-c]pyridin-2-yl]-3-(2-methoxyethylamino)propanamide

N-[3-[5-[3-(methanesulfonamido)phenyl]-1,3-benzothiazol-2-yl]-4,5,6,7-tetrahydrothieno[2,3-c]pyridin-2-yl]-3-(2-methoxyethylamino)propanamide (PubChem CID 155551941) has the molecular formula C27H31N5O4S3 and a molecular weight of 585.78 g/mol. Its IUPAC name is N-[3-[5-[3-(methanesulfonamido)phenyl]-1,3-benzothiazol-2-yl]-4,5,6,7-tetrahydrothieno[2,3-c]pyridin-2-yl]-3-(2-methoxyethylamino)propanamide.

Molecular Properties

Compound NameN-[3-[5-[3-(methanesulfonamido)phenyl]-1,3-benzothiazol-2-yl]-4,5,6,7-tetrahydrothieno[2,3-c]pyridin-2-yl]-3-(2-methoxyethylamino)propanamide
PubChem CID155551941
Molecular FormulaC27H31N5O4S3
Molecular Weight585.78 g/mol
Exact Mass585.15
IUPAC NameN-[3-[5-[3-(methanesulfonamido)phenyl]-1,3-benzothiazol-2-yl]-4,5,6,7-tetrahydrothieno[2,3-c]pyridin-2-yl]-3-(2-methoxyethylamino)propanamide
SMILESCOCCNCCC(=O)Nc1sc2c(c1-c1nc3cc(-c4cccc(NS(C)(=O)=O)c4)ccc3s1)CCNC2
InChIInChI=1S/C27H31N5O4S3/c1-36-13-12-28-11-9-24(33)31-27-25(20-8-10-29-16-23(20)38-27)26-30-21-15-18(6-7-22(21)37-26)17-4-3-5-19(14-17)32-39(2,34)35/h3-7,14-15,28-29,32H,8-13,16H2,1-2H3,(H,31,33)
InChIKeySNXVWSONAKOHTP-UHFFFAOYSA-N
XLogP4.27
TPSA121.45 Ų
H-Bond Donors4
H-Bond Acceptors9
Rotatable Bonds11
Heavy Atoms39
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500585.78
LogP ≤ 54.27
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

Analyze N-[3-[5-[3-(methanesulfonamido)phenyl]-1,3-benzothiazol-2-yl]-4,5,6,7-tetrahydrothieno[2,3-c]pyridin-2-yl]-3-(2-methoxyethylamino)propanamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of N-[3-[5-[3-(methanesulfonamido)phenyl]-1,3-benzothiazol-2-yl]-4,5,6,7-tetrahydrothieno[2,3-c]pyridin-2-yl]-3-(2-methoxyethylamino)propanamide?
The IUPAC name of N-[3-[5-[3-(methanesulfonamido)phenyl]-1,3-benzothiazol-2-yl]-4,5,6,7-tetrahydrothieno[2,3-c]pyridin-2-yl]-3-(2-methoxyethylamino)propanamide (CID 155551941) is N-[3-[5-[3-(methanesulfonamido)phenyl]-1,3-benzothiazol-2-yl]-4,5,6,7-tetrahydrothieno[2,3-c]pyridin-2-yl]-3-(2-methoxyethylamino)propanamide.
What is the SMILES notation for N-[3-[5-[3-(methanesulfonamido)phenyl]-1,3-benzothiazol-2-yl]-4,5,6,7-tetrahydrothieno[2,3-c]pyridin-2-yl]-3-(2-methoxyethylamino)propanamide?
The canonical SMILES for N-[3-[5-[3-(methanesulfonamido)phenyl]-1,3-benzothiazol-2-yl]-4,5,6,7-tetrahydrothieno[2,3-c]pyridin-2-yl]-3-(2-methoxyethylamino)propanamide is COCCNCCC(=O)Nc1sc2c(c1-c1nc3cc(-c4cccc(NS(C)(=O)=O)c4)ccc3s1)CCNC2.
What is the InChIKey of N-[3-[5-[3-(methanesulfonamido)phenyl]-1,3-benzothiazol-2-yl]-4,5,6,7-tetrahydrothieno[2,3-c]pyridin-2-yl]-3-(2-methoxyethylamino)propanamide?
The InChIKey is SNXVWSONAKOHTP-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H31N5O4S3/c1-36-13-12-28-11-9-24(33)31-27-25(20-8-10-29-16-23(20)38-27)26-30-21-15-18(6-7-22(21)37-26)17-4-3-5-19(14-17)32-39(2,34)35/h3-7,14-15,28-29,32H,8-13,16H2,1-2H3,(H,31,33).
What are the key properties of N-[3-[5-[3-(methanesulfonamido)phenyl]-1,3-benzothiazol-2-yl]-4,5,6,7-tetrahydrothieno[2,3-c]pyridin-2-yl]-3-(2-methoxyethylamino)propanamide?
N-[3-[5-[3-(methanesulfonamido)phenyl]-1,3-benzothiazol-2-yl]-4,5,6,7-tetrahydrothieno[2,3-c]pyridin-2-yl]-3-(2-methoxyethylamino)propanamide has a molecular weight of 585.78 g/mol, XLogP of 4.27, 11 rotatable bonds, 4 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-[5-[3-(methanesulfonamido)phenyl]-1,3-benzothiazol-2-yl]-4,5,6,7-tetrahydrothieno[2,3-c]pyridin-2-yl]-3-(2-methoxyethylamino)propanamide is sourced from PubChem (CID 155551941), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).