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

C23H25N7O2S2 — CID 123397417

IUPAC4-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
SMILESCN1CCN(C(=O)NC2CCc3c(sc4ncnc(Nc5ccc6[nH]c(=O)sc6c5)c34)C2)CC1
InChIInChI=1S/C23H25N7O2S2/c1-29-6-8-30(9-7-29)22(31)27-14-2-4-15-17(10-14)33-21-19(15)20(24-12-25-21)26-13-3-5-16-18(11-13)34-23(32)28-16/h3,5,11-12,14H,2,4,6-10H2,1H3,(H,27,31)(H,28,32)(H,24,25,26)
InChIKeyFQQREUQVTKWOTE-UHFFFAOYSA-N
MW495.63 g/mol
LogP3.15
Rot. Bonds3

About 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

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 (PubChem CID 123397417) has the molecular formula C23H25N7O2S2 and a molecular weight of 495.63 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Name4-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
PubChem CID123397417
Molecular FormulaC23H25N7O2S2
Molecular Weight495.63 g/mol
Exact Mass495.15
IUPAC Name4-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
SMILESCN1CCN(C(=O)NC2CCc3c(sc4ncnc(Nc5ccc6[nH]c(=O)sc6c5)c34)C2)CC1
InChIInChI=1S/C23H25N7O2S2/c1-29-6-8-30(9-7-29)22(31)27-14-2-4-15-17(10-14)33-21-19(15)20(24-12-25-21)26-13-3-5-16-18(11-13)34-23(32)28-16/h3,5,11-12,14H,2,4,6-10H2,1H3,(H,27,31)(H,28,32)(H,24,25,26)
InChIKeyFQQREUQVTKWOTE-UHFFFAOYSA-N
XLogP3.15
TPSA106.25 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds3
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500495.63
LogP ≤ 53.15
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

Analyze 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 with MolForge

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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
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-(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-[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
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
[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
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
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
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
(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-(1H-indazol-5-ylamino)-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-7-yl]-(4-methyl-1,4-diazepan-1-yl)methanone
CID 72694636
[(7S)-4-(1H-indazol-5-ylamino)-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-7-yl]-(4-methyl-1,4-diazepan-1-yl)methanone
CID 118096205

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is CN1CCN(C(=O)NC2CCc3c(sc4ncnc(Nc5ccc6[nH]c(=O)sc6c5)c34)C2)CC1.
What is the InChIKey of 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?
The InChIKey is FQQREUQVTKWOTE-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H25N7O2S2/c1-29-6-8-30(9-7-29)22(31)27-14-2-4-15-17(10-14)33-21-19(15)20(24-12-25-21)26-13-3-5-16-18(11-13)34-23(32)28-16/h3,5,11-12,14H,2,4,6-10H2,1H3,(H,27,31)(H,28,32)(H,24,25,26).
What are the key properties of 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?
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 has a molecular weight of 495.63 g/mol, XLogP of 3.15, 3 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 123397417), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).