[4-(2,3-dihydro-1,2,3-benzothiadiazol-6-ylamino)-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-7-yl]-morpholin-4-ylmethanone

C21H22N6O2S2 — CID 123774399

IUPAC[4-(2,3-dihydro-1,2,3-benzothiadiazol-6-ylamino)-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-7-yl]-morpholin-4-ylmethanone
SMILESO=C(C1CCc2c(sc3ncnc(Nc4ccc5c(c4)SNN5)c23)C1)N1CCOCC1
InChIInChI=1S/C21H22N6O2S2/c28-21(27-5-7-29-8-6-27)12-1-3-14-16(9-12)30-20-18(14)19(22-11-23-20)24-13-2-4-15-17(10-13)31-26-25-15/h2,4,10-12,25-26H,1,3,5-9H2,(H,22,23,24)
InChIKeyNGTUNOISNJWRSR-UHFFFAOYSA-N
MW454.58 g/mol
LogP3.34
Rot. Bonds3

About [4-(2,3-dihydro-1,2,3-benzothiadiazol-6-ylamino)-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-7-yl]-morpholin-4-ylmethanone

[4-(2,3-dihydro-1,2,3-benzothiadiazol-6-ylamino)-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-7-yl]-morpholin-4-ylmethanone (PubChem CID 123774399) has the molecular formula C21H22N6O2S2 and a molecular weight of 454.58 g/mol. Its IUPAC name is [4-(2,3-dihydro-1,2,3-benzothiadiazol-6-ylamino)-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-7-yl]-morpholin-4-ylmethanone.

Molecular Properties

Compound Name[4-(2,3-dihydro-1,2,3-benzothiadiazol-6-ylamino)-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-7-yl]-morpholin-4-ylmethanone
PubChem CID123774399
Molecular FormulaC21H22N6O2S2
Molecular Weight454.58 g/mol
Exact Mass454.12
IUPAC Name[4-(2,3-dihydro-1,2,3-benzothiadiazol-6-ylamino)-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-7-yl]-morpholin-4-ylmethanone
SMILESO=C(C1CCc2c(sc3ncnc(Nc4ccc5c(c4)SNN5)c23)C1)N1CCOCC1
InChIInChI=1S/C21H22N6O2S2/c28-21(27-5-7-29-8-6-27)12-1-3-14-16(9-12)30-20-18(14)19(22-11-23-20)24-13-2-4-15-17(10-13)31-26-25-15/h2,4,10-12,25-26H,1,3,5-9H2,(H,22,23,24)
InChIKeyNGTUNOISNJWRSR-UHFFFAOYSA-N
XLogP3.34
TPSA91.41 Ų
H-Bond Donors3
H-Bond Acceptors9
Rotatable Bonds3
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500454.58
LogP ≤ 53.34
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

Analyze [4-(2,3-dihydro-1,2,3-benzothiadiazol-6-ylamino)-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-7-yl]-morpholin-4-ylmethanone with MolForge

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Related Compounds

[4-(2,3-dihydro-1,2,3-benzothiadiazol-6-ylamino)-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-7-yl]-(3-methylmorpholin-4-yl)methanone
CID 123786190
(4-hydroxypiperidin-1-yl)-[4-(1H-indazol-5-ylamino)-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-7-yl]methanone
CID 72695840
[4-(3-bromoanilino)-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-7-yl]-piperazin-1-ylmethanone
CID 142993746
methyl 4-[(7S)-4-(1H-indazol-5-ylamino)-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidine-7-carbonyl]piperazine-1-carboxylate
CID 118096123
(4-cyclopentylpiperazin-1-yl)-[4-(1H-indazol-5-ylamino)-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-7-yl]methanone
CID 118060909
[(7S)-4-(1H-isoindol-5-ylamino)-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-7-yl]-(4-methylpiperazin-1-yl)methanone
CID 159903018
[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
[4-(1H-indazol-5-ylamino)-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-7-yl]-(4-phenylpiperidin-1-yl)methanone
CID 72694831
azetidin-1-yl-[(7S)-4-(1H-isoindol-5-ylamino)-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-7-yl]methanone;(7S)-4-(1H-isoindol-5-ylamino)-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidine-7-carboxylic acid
CID 158431601
[4-[(6-methoxy-1H-isoindol-5-yl)amino]-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-7-yl]-morpholin-4-ylmethanone
CID 158237961
ethyl 4-[(7S)-4-(1H-indazol-5-ylamino)-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidine-7-carbonyl]piperazine-1-carboxylate
CID 118096054

Frequently Asked Questions

What is the IUPAC name of [4-(2,3-dihydro-1,2,3-benzothiadiazol-6-ylamino)-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-7-yl]-morpholin-4-ylmethanone?
The IUPAC name of [4-(2,3-dihydro-1,2,3-benzothiadiazol-6-ylamino)-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-7-yl]-morpholin-4-ylmethanone (CID 123774399) is [4-(2,3-dihydro-1,2,3-benzothiadiazol-6-ylamino)-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-7-yl]-morpholin-4-ylmethanone.
What is the SMILES notation for [4-(2,3-dihydro-1,2,3-benzothiadiazol-6-ylamino)-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-7-yl]-morpholin-4-ylmethanone?
The canonical SMILES for [4-(2,3-dihydro-1,2,3-benzothiadiazol-6-ylamino)-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-7-yl]-morpholin-4-ylmethanone is O=C(C1CCc2c(sc3ncnc(Nc4ccc5c(c4)SNN5)c23)C1)N1CCOCC1.
What is the InChIKey of [4-(2,3-dihydro-1,2,3-benzothiadiazol-6-ylamino)-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-7-yl]-morpholin-4-ylmethanone?
The InChIKey is NGTUNOISNJWRSR-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H22N6O2S2/c28-21(27-5-7-29-8-6-27)12-1-3-14-16(9-12)30-20-18(14)19(22-11-23-20)24-13-2-4-15-17(10-13)31-26-25-15/h2,4,10-12,25-26H,1,3,5-9H2,(H,22,23,24).
What are the key properties of [4-(2,3-dihydro-1,2,3-benzothiadiazol-6-ylamino)-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-7-yl]-morpholin-4-ylmethanone?
[4-(2,3-dihydro-1,2,3-benzothiadiazol-6-ylamino)-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-7-yl]-morpholin-4-ylmethanone has a molecular weight of 454.58 g/mol, XLogP of 3.34, 3 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for [4-(2,3-dihydro-1,2,3-benzothiadiazol-6-ylamino)-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-7-yl]-morpholin-4-ylmethanone is sourced from PubChem (CID 123774399), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).