N-[[(7R)-4-[(2-oxo-3H-1,3-benzothiazol-6-yl)amino]-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-7-yl]methyl]propane-2-sulfonamide

C21H23N5O3S3 — CID 72548968

IUPACN-[[(7R)-4-[(2-oxo-3H-1,3-benzothiazol-6-yl)amino]-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-7-yl]methyl]propane-2-sulfonamide
SMILESCC(C)S(=O)(=O)NC[C@@H]1CCc2c(sc3ncnc(Nc4ccc5[nH]c(=O)sc5c4)c23)C1
InChIInChI=1S/C21H23N5O3S3/c1-11(2)32(28,29)24-9-12-3-5-14-16(7-12)30-20-18(14)19(22-10-23-20)25-13-4-6-15-17(8-13)31-21(27)26-15/h4,6,8,10-12,24H,3,5,7,9H2,1-2H3,(H,26,27)(H,22,23,25)/t12-/m1/s1
InChIKeyOAHYRHHHHTYSAW-GFCCVEGCSA-N
MW489.65 g/mol
LogP3.77
Rot. Bonds6

About N-[[(7R)-4-[(2-oxo-3H-1,3-benzothiazol-6-yl)amino]-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-7-yl]methyl]propane-2-sulfonamide

N-[[(7R)-4-[(2-oxo-3H-1,3-benzothiazol-6-yl)amino]-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-7-yl]methyl]propane-2-sulfonamide (PubChem CID 72548968) has the molecular formula C21H23N5O3S3 and a molecular weight of 489.65 g/mol. Its IUPAC name is N-[[(7R)-4-[(2-oxo-3H-1,3-benzothiazol-6-yl)amino]-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-7-yl]methyl]propane-2-sulfonamide.

Molecular Properties

Compound NameN-[[(7R)-4-[(2-oxo-3H-1,3-benzothiazol-6-yl)amino]-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-7-yl]methyl]propane-2-sulfonamide
PubChem CID72548968
Molecular FormulaC21H23N5O3S3
Molecular Weight489.65 g/mol
Exact Mass489.10
IUPAC NameN-[[(7R)-4-[(2-oxo-3H-1,3-benzothiazol-6-yl)amino]-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-7-yl]methyl]propane-2-sulfonamide
SMILESCC(C)S(=O)(=O)NC[C@@H]1CCc2c(sc3ncnc(Nc4ccc5[nH]c(=O)sc5c4)c23)C1
InChIInChI=1S/C21H23N5O3S3/c1-11(2)32(28,29)24-9-12-3-5-14-16(7-12)30-20-18(14)19(22-10-23-20)25-13-4-6-15-17(8-13)31-21(27)26-15/h4,6,8,10-12,24H,3,5,7,9H2,1-2H3,(H,26,27)(H,22,23,25)/t12-/m1/s1
InChIKeyOAHYRHHHHTYSAW-GFCCVEGCSA-N
XLogP3.77
TPSA116.84 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500489.65
LogP ≤ 53.77
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

Analyze N-[[(7R)-4-[(2-oxo-3H-1,3-benzothiazol-6-yl)amino]-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-7-yl]methyl]propane-2-sulfonamide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

6-[[7-(aminomethylamino)-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-yl]amino]-3H-1,3-benzothiazol-2-one
CID 123550445
(2S)-2-hydroxy-N-[[4-[(2-oxo-3H-1,3-benzothiazol-6-yl)amino]-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-7-yl]methyl]-3-phenylpropanamide
CID 118120000
[4-[(2-oxo-3H-1,3-benzothiazol-6-yl)amino]-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-7-yl] N-propan-2-ylcarbamate
CID 121407850
3-[[4-[(2-oxo-3H-1,3-benzothiazol-6-yl)amino]-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-7-yl]amino]propanoic acid
CID 123328618
6-[[7-[azetidin-1-yl(hydroxy)methyl]-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-yl]amino]-3H-1,3-benzothiazol-2-one
CID 121420199
4-methyl-N-[4-[(2-oxo-3H-1,3-benzothiazol-6-yl)amino]-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-7-yl]piperazine-1-carboxamide
CID 123397417
N-[2-(dimethylamino)-2-oxoethyl]-N-methyl-4-[(2-oxo-3H-1,3-benzothiazol-6-yl)amino]-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidine-7-carboxamide
CID 90014995
6-[[7-[3-[ethyl(methyl)amino]azetidine-1-carbonyl]-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-yl]amino]-3H-1,3-benzothiazol-2-one
CID 121420183
N-[(benzylamino)methyl]-4-[(2-oxo-3H-1,3-benzothiazol-6-yl)amino]-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-7-amine oxide
CID 163560565
6-[[7-[2-(methoxymethyl)pyrrolidine-1-carbonyl]-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-yl]amino]-3H-1,3-benzothiazol-2-one
CID 90014550
6-[[7-(3-piperidin-1-ylazetidine-1-carbonyl)-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-yl]amino]-3H-1,3-benzothiazol-2-one
CID 90014681
6-[[7-methoxy-7-(methoxymethyl)-6,8-dihydro-5H-[1]benzothiolo[2,3-d]pyrimidin-4-yl]amino]-3H-1,3-benzothiazol-2-one
CID 90014810

Frequently Asked Questions

What is the IUPAC name of N-[[(7R)-4-[(2-oxo-3H-1,3-benzothiazol-6-yl)amino]-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-7-yl]methyl]propane-2-sulfonamide?
The IUPAC name of N-[[(7R)-4-[(2-oxo-3H-1,3-benzothiazol-6-yl)amino]-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-7-yl]methyl]propane-2-sulfonamide (CID 72548968) is N-[[(7R)-4-[(2-oxo-3H-1,3-benzothiazol-6-yl)amino]-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-7-yl]methyl]propane-2-sulfonamide.
What is the SMILES notation for N-[[(7R)-4-[(2-oxo-3H-1,3-benzothiazol-6-yl)amino]-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-7-yl]methyl]propane-2-sulfonamide?
The canonical SMILES for N-[[(7R)-4-[(2-oxo-3H-1,3-benzothiazol-6-yl)amino]-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-7-yl]methyl]propane-2-sulfonamide is CC(C)S(=O)(=O)NC[C@@H]1CCc2c(sc3ncnc(Nc4ccc5[nH]c(=O)sc5c4)c23)C1.
What is the InChIKey of N-[[(7R)-4-[(2-oxo-3H-1,3-benzothiazol-6-yl)amino]-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-7-yl]methyl]propane-2-sulfonamide?
The InChIKey is OAHYRHHHHTYSAW-GFCCVEGCSA-N. The full InChI is InChI=1S/C21H23N5O3S3/c1-11(2)32(28,29)24-9-12-3-5-14-16(7-12)30-20-18(14)19(22-10-23-20)25-13-4-6-15-17(8-13)31-21(27)26-15/h4,6,8,10-12,24H,3,5,7,9H2,1-2H3,(H,26,27)(H,22,23,25)/t12-/m1/s1.
What are the key properties of N-[[(7R)-4-[(2-oxo-3H-1,3-benzothiazol-6-yl)amino]-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-7-yl]methyl]propane-2-sulfonamide?
N-[[(7R)-4-[(2-oxo-3H-1,3-benzothiazol-6-yl)amino]-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-7-yl]methyl]propane-2-sulfonamide has a molecular weight of 489.65 g/mol, XLogP of 3.77, 6 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[(7R)-4-[(2-oxo-3H-1,3-benzothiazol-6-yl)amino]-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-7-yl]methyl]propane-2-sulfonamide is sourced from PubChem (CID 72548968), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).