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

C21H27N5O3S3 — CID 155148097

IUPACN-[3-[5-(methanesulfonamido)-1,3-benzothiazol-2-yl]-4,5,6,7-tetrahydrothieno[2,3-c]pyridin-2-yl]-3-(propan-2-ylamino)propanamide
SMILESCC(C)NCCC(=O)Nc1sc2c(c1-c1nc3cc(NS(C)(=O)=O)ccc3s1)CCNC2
InChIInChI=1S/C21H27N5O3S3/c1-12(2)23-9-7-18(27)25-21-19(14-6-8-22-11-17(14)31-21)20-24-15-10-13(26-32(3,28)29)4-5-16(15)30-20/h4-5,10,12,22-23,26H,6-9,11H2,1-3H3,(H,25,27)
InChIKeyUDZSWUMOJSDBNZ-UHFFFAOYSA-N
MW493.68 g/mol
LogP3.37
Rot. Bonds8

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

N-[3-[5-(methanesulfonamido)-1,3-benzothiazol-2-yl]-4,5,6,7-tetrahydrothieno[2,3-c]pyridin-2-yl]-3-(propan-2-ylamino)propanamide (PubChem CID 155148097) has the molecular formula C21H27N5O3S3 and a molecular weight of 493.68 g/mol. Its IUPAC name is N-[3-[5-(methanesulfonamido)-1,3-benzothiazol-2-yl]-4,5,6,7-tetrahydrothieno[2,3-c]pyridin-2-yl]-3-(propan-2-ylamino)propanamide.

Molecular Properties

Compound NameN-[3-[5-(methanesulfonamido)-1,3-benzothiazol-2-yl]-4,5,6,7-tetrahydrothieno[2,3-c]pyridin-2-yl]-3-(propan-2-ylamino)propanamide
PubChem CID155148097
Molecular FormulaC21H27N5O3S3
Molecular Weight493.68 g/mol
Exact Mass493.13
IUPAC NameN-[3-[5-(methanesulfonamido)-1,3-benzothiazol-2-yl]-4,5,6,7-tetrahydrothieno[2,3-c]pyridin-2-yl]-3-(propan-2-ylamino)propanamide
SMILESCC(C)NCCC(=O)Nc1sc2c(c1-c1nc3cc(NS(C)(=O)=O)ccc3s1)CCNC2
InChIInChI=1S/C21H27N5O3S3/c1-12(2)23-9-7-18(27)25-21-19(14-6-8-22-11-17(14)31-21)20-24-15-10-13(26-32(3,28)29)4-5-16(15)30-20/h4-5,10,12,22-23,26H,6-9,11H2,1-3H3,(H,25,27)
InChIKeyUDZSWUMOJSDBNZ-UHFFFAOYSA-N
XLogP3.37
TPSA112.22 Ų
H-Bond Donors4
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500493.68
LogP ≤ 53.37
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 108

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

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Related Compounds

N-[3-[5-(1-hydroxyethyl)-1,3-benzothiazol-2-yl]-4,5,6,7-tetrahydrothieno[2,3-c]pyridin-2-yl]-3-(propan-2-ylamino)propanamide
CID 155555890
N-[3-(5-methoxy-1,3-benzothiazol-2-yl)-4,5,6,7-tetrahydrothieno[2,3-c]pyridin-2-yl]-3-(propan-2-ylamino)propanamide
CID 155148061
N-[3-(5-morpholin-4-yl-1,3-benzothiazol-2-yl)-4,5,6,7-tetrahydrothieno[2,3-c]pyridin-2-yl]-3-(propan-2-ylamino)propanamide
CID 155148059
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
N-[3-[4-(1-methylpyrazol-4-yl)-1,3-benzothiazol-2-yl]-4,5,6,7-tetrahydrothieno[2,3-c]pyridin-2-yl]-3-(propan-2-ylamino)propanamide
CID 155148053
3-(1,2,3,3a,4,5,6,6a-octahydrocyclopenta[c]pyrrol-5-ylamino)-N-[3-(5-buta-1,3-dien-2-yl-1,3-benzothiazol-2-yl)-4,5,6,7-tetrahydrothieno[2,3-c]pyridin-2-yl]propanamide;ethane
CID 145202219
N-[3-(1,3-benzothiazol-2-yl)-4,5,6,7-tetrahydrothieno[2,3-c]pyridin-2-yl]-3-phenylpropanamide
CID 57387552
3-(2-methoxyethylamino)-N-[3-[5-[3-(methylsulfamoyl)phenyl]-1,3-benzothiazol-2-yl]-4,5,6,7-tetrahydrothieno[2,3-c]pyridin-2-yl]propanamide
CID 155539570
3-(azetidin-3-ylamino)-N-[3-([1,3]thiazolo[4,5-c]pyridin-2-yl)-4,5,6,7-tetrahydrothieno[2,3-c]pyridin-2-yl]propanamide;ethane
CID 145201797
N-[3-(1,3-benzothiazol-2-yl)-4,5,6,7-tetrahydrothieno[2,3-c]pyridin-2-yl]pent-4-ynamide
CID 46925869
tert-butyl N-butan-2-yl-N-[3-oxo-3-[[3-[5-(trifluoromethyl)-1,3-benzothiazol-2-yl]-4,5,6,7-tetrahydrothieno[2,3-c]pyridin-2-yl]amino]propyl]carbamate
CID 145202104
3-(2-methoxyethylamino)-N-[3-[5-(6-methoxy-2-methyl-3-pyridinyl)-1,3-benzothiazol-2-yl]-4,5,6,7-tetrahydrothieno[2,3-c]pyridin-2-yl]propanamide
CID 155564051

Frequently Asked Questions

What is the IUPAC name of N-[3-[5-(methanesulfonamido)-1,3-benzothiazol-2-yl]-4,5,6,7-tetrahydrothieno[2,3-c]pyridin-2-yl]-3-(propan-2-ylamino)propanamide?
The IUPAC name of N-[3-[5-(methanesulfonamido)-1,3-benzothiazol-2-yl]-4,5,6,7-tetrahydrothieno[2,3-c]pyridin-2-yl]-3-(propan-2-ylamino)propanamide (CID 155148097) is N-[3-[5-(methanesulfonamido)-1,3-benzothiazol-2-yl]-4,5,6,7-tetrahydrothieno[2,3-c]pyridin-2-yl]-3-(propan-2-ylamino)propanamide.
What is the SMILES notation for N-[3-[5-(methanesulfonamido)-1,3-benzothiazol-2-yl]-4,5,6,7-tetrahydrothieno[2,3-c]pyridin-2-yl]-3-(propan-2-ylamino)propanamide?
The canonical SMILES for N-[3-[5-(methanesulfonamido)-1,3-benzothiazol-2-yl]-4,5,6,7-tetrahydrothieno[2,3-c]pyridin-2-yl]-3-(propan-2-ylamino)propanamide is CC(C)NCCC(=O)Nc1sc2c(c1-c1nc3cc(NS(C)(=O)=O)ccc3s1)CCNC2.
What is the InChIKey of N-[3-[5-(methanesulfonamido)-1,3-benzothiazol-2-yl]-4,5,6,7-tetrahydrothieno[2,3-c]pyridin-2-yl]-3-(propan-2-ylamino)propanamide?
The InChIKey is UDZSWUMOJSDBNZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H27N5O3S3/c1-12(2)23-9-7-18(27)25-21-19(14-6-8-22-11-17(14)31-21)20-24-15-10-13(26-32(3,28)29)4-5-16(15)30-20/h4-5,10,12,22-23,26H,6-9,11H2,1-3H3,(H,25,27).
What are the key properties of N-[3-[5-(methanesulfonamido)-1,3-benzothiazol-2-yl]-4,5,6,7-tetrahydrothieno[2,3-c]pyridin-2-yl]-3-(propan-2-ylamino)propanamide?
N-[3-[5-(methanesulfonamido)-1,3-benzothiazol-2-yl]-4,5,6,7-tetrahydrothieno[2,3-c]pyridin-2-yl]-3-(propan-2-ylamino)propanamide has a molecular weight of 493.68 g/mol, XLogP of 3.37, 8 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-[5-(methanesulfonamido)-1,3-benzothiazol-2-yl]-4,5,6,7-tetrahydrothieno[2,3-c]pyridin-2-yl]-3-(propan-2-ylamino)propanamide is sourced from PubChem (CID 155148097), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).