4-[(2-oxo-3H-1,3-benzothiazol-6-yl)amino]-N-propan-2-yl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidine-7-carboxamide

C21H21N5O2S2 — CID 90031822

IUPAC4-[(2-oxo-3H-1,3-benzothiazol-6-yl)amino]-N-propan-2-yl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidine-7-carboxamide
SMILESCC(C)NC(=O)C1CCc2c(sc3ncnc(Nc4ccc5[nH]c(=O)sc5c4)c23)C1
InChIInChI=1S/C21H21N5O2S2/c1-10(2)24-19(27)11-3-5-13-15(7-11)29-20-17(13)18(22-9-23-20)25-12-4-6-14-16(8-12)30-21(28)26-14/h4,6,8-11H,3,5,7H2,1-2H3,(H,24,27)(H,26,28)(H,22,23,25)
InChIKeyNVHXRZWRLSSBNX-UHFFFAOYSA-N
MW439.57 g/mol
LogP3.97
Rot. Bonds4

About 4-[(2-oxo-3H-1,3-benzothiazol-6-yl)amino]-N-propan-2-yl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidine-7-carboxamide

4-[(2-oxo-3H-1,3-benzothiazol-6-yl)amino]-N-propan-2-yl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidine-7-carboxamide (PubChem CID 90031822) has the molecular formula C21H21N5O2S2 and a molecular weight of 439.57 g/mol. Its IUPAC name is 4-[(2-oxo-3H-1,3-benzothiazol-6-yl)amino]-N-propan-2-yl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidine-7-carboxamide.

Molecular Properties

Compound Name4-[(2-oxo-3H-1,3-benzothiazol-6-yl)amino]-N-propan-2-yl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidine-7-carboxamide
PubChem CID90031822
Molecular FormulaC21H21N5O2S2
Molecular Weight439.57 g/mol
Exact Mass439.11
IUPAC Name4-[(2-oxo-3H-1,3-benzothiazol-6-yl)amino]-N-propan-2-yl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidine-7-carboxamide
SMILESCC(C)NC(=O)C1CCc2c(sc3ncnc(Nc4ccc5[nH]c(=O)sc5c4)c23)C1
InChIInChI=1S/C21H21N5O2S2/c1-10(2)24-19(27)11-3-5-13-15(7-11)29-20-17(13)18(22-9-23-20)25-12-4-6-14-16(8-12)30-21(28)26-14/h4,6,8-11H,3,5,7H2,1-2H3,(H,24,27)(H,26,28)(H,22,23,25)
InChIKeyNVHXRZWRLSSBNX-UHFFFAOYSA-N
XLogP3.97
TPSA99.77 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500439.57
LogP ≤ 53.97
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Analyze 4-[(2-oxo-3H-1,3-benzothiazol-6-yl)amino]-N-propan-2-yl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidine-7-carboxamide 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

CID 6539978
CID 6539978
CID 6539981
CID 6539981
CID 6539984
CID 6539984
CID 6540006
CID 6540006
CID 6540007
CID 6540007
CID 6539982
CID 6539982
CID 6540008
CID 6540008
CID 6539973
CID 6539973
CID 1050686
CID 1050686
CID 2946517
CID 2946517
CID 118715743
CID 118715743
CID 118715748
CID 118715748

Frequently Asked Questions

What is the IUPAC name of 4-[(2-oxo-3H-1,3-benzothiazol-6-yl)amino]-N-propan-2-yl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidine-7-carboxamide?
The IUPAC name of 4-[(2-oxo-3H-1,3-benzothiazol-6-yl)amino]-N-propan-2-yl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidine-7-carboxamide (CID 90031822) is 4-[(2-oxo-3H-1,3-benzothiazol-6-yl)amino]-N-propan-2-yl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidine-7-carboxamide.
What is the SMILES notation for 4-[(2-oxo-3H-1,3-benzothiazol-6-yl)amino]-N-propan-2-yl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidine-7-carboxamide?
The canonical SMILES for 4-[(2-oxo-3H-1,3-benzothiazol-6-yl)amino]-N-propan-2-yl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidine-7-carboxamide is CC(C)NC(=O)C1CCc2c(sc3ncnc(Nc4ccc5[nH]c(=O)sc5c4)c23)C1.
What is the InChIKey of 4-[(2-oxo-3H-1,3-benzothiazol-6-yl)amino]-N-propan-2-yl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidine-7-carboxamide?
The InChIKey is NVHXRZWRLSSBNX-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H21N5O2S2/c1-10(2)24-19(27)11-3-5-13-15(7-11)29-20-17(13)18(22-9-23-20)25-12-4-6-14-16(8-12)30-21(28)26-14/h4,6,8-11H,3,5,7H2,1-2H3,(H,24,27)(H,26,28)(H,22,23,25).
What are the key properties of 4-[(2-oxo-3H-1,3-benzothiazol-6-yl)amino]-N-propan-2-yl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidine-7-carboxamide?
4-[(2-oxo-3H-1,3-benzothiazol-6-yl)amino]-N-propan-2-yl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidine-7-carboxamide has a molecular weight of 439.57 g/mol, XLogP of 3.97, 4 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(2-oxo-3H-1,3-benzothiazol-6-yl)amino]-N-propan-2-yl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidine-7-carboxamide is sourced from PubChem (CID 90031822), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).