2,1,3-benzothiadiazol-5-yl-[4-[cyclopropyl-[6-(dimethylamino)pyrimidin-4-yl]amino]piperidin-1-yl]methanone

C21H25N7OS — CID 126891389

IUPAC2,1,3-benzothiadiazol-5-yl-[4-[cyclopropyl-[6-(dimethylamino)pyrimidin-4-yl]amino]piperidin-1-yl]methanone
SMILESCN(C)c1cc(N(C2CC2)C2CCN(C(=O)c3ccc4nsnc4c3)CC2)ncn1
InChIInChI=1S/C21H25N7OS/c1-26(2)19-12-20(23-13-22-19)28(15-4-5-15)16-7-9-27(10-8-16)21(29)14-3-6-17-18(11-14)25-30-24-17/h3,6,11-13,15-16H,4-5,7-10H2,1-2H3
InChIKeyGCRWWDRBGGGLRD-UHFFFAOYSA-N
MW423.55 g/mol
LogP2.82
Rot. Bonds5

About 2,1,3-benzothiadiazol-5-yl-[4-[cyclopropyl-[6-(dimethylamino)pyrimidin-4-yl]amino]piperidin-1-yl]methanone

2,1,3-benzothiadiazol-5-yl-[4-[cyclopropyl-[6-(dimethylamino)pyrimidin-4-yl]amino]piperidin-1-yl]methanone (PubChem CID 126891389) has the molecular formula C21H25N7OS and a molecular weight of 423.55 g/mol. Its IUPAC name is 2,1,3-benzothiadiazol-5-yl-[4-[cyclopropyl-[6-(dimethylamino)pyrimidin-4-yl]amino]piperidin-1-yl]methanone.

Molecular Properties

Compound Name2,1,3-benzothiadiazol-5-yl-[4-[cyclopropyl-[6-(dimethylamino)pyrimidin-4-yl]amino]piperidin-1-yl]methanone
PubChem CID126891389
Molecular FormulaC21H25N7OS
Molecular Weight423.55 g/mol
Exact Mass423.18
IUPAC Name2,1,3-benzothiadiazol-5-yl-[4-[cyclopropyl-[6-(dimethylamino)pyrimidin-4-yl]amino]piperidin-1-yl]methanone
SMILESCN(C)c1cc(N(C2CC2)C2CCN(C(=O)c3ccc4nsnc4c3)CC2)ncn1
InChIInChI=1S/C21H25N7OS/c1-26(2)19-12-20(23-13-22-19)28(15-4-5-15)16-7-9-27(10-8-16)21(29)14-3-6-17-18(11-14)25-30-24-17/h3,6,11-13,15-16H,4-5,7-10H2,1-2H3
InChIKeyGCRWWDRBGGGLRD-UHFFFAOYSA-N
XLogP2.82
TPSA78.35 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500423.55
LogP ≤ 52.82
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Analyze 2,1,3-benzothiadiazol-5-yl-[4-[cyclopropyl-[6-(dimethylamino)pyrimidin-4-yl]amino]piperidin-1-yl]methanone with MolForge

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Related Compounds

[4-[cyclopropyl-[6-(dimethylamino)pyrimidin-4-yl]amino]piperidin-1-yl]-(1,3-thiazol-4-yl)methanone
CID 126891440
[4-[cyclopropyl-(6-methylpyrimidin-4-yl)amino]piperidin-1-yl]-[6-(dimethylamino)pyridazin-3-yl]methanone
CID 126890444
2,1,3-benzothiadiazol-5-yl-[4-[(6-methyl-3-pyridinyl)oxy]piperidin-1-yl]methanone
CID 90566474
2,1,3-benzothiadiazol-5-yl-(7-phenyl-1,4-thiazepan-4-yl)methanone
CID 72720368
3H-benzimidazol-5-yl-[4-[[6-(dimethylamino)pyrimidin-4-yl]amino]piperidin-1-yl]methanone
CID 126888383
2,1,3-benzothiadiazol-5-yl-[4-(3-methoxypyrrolidin-1-yl)piperidin-1-yl]methanone
CID 122160856
2,1,3-benzothiadiazol-5-yl-[4-[6-(trifluoromethyl)pyrimidin-4-yl]piperazin-1-yl]methanone
CID 119102259
[4-[cyclopropyl-[6-(trifluoromethyl)pyrimidin-4-yl]amino]piperidin-1-yl]-[6-(dimethylamino)pyridazin-3-yl]methanone
CID 126890824
[2-(dimethylamino)-4-pyridinyl]-(4-hydroxypiperidin-1-yl)methanone
CID 43476814
2,1,3-benzothiadiazol-5-yl-[(3R)-3-(6-ethyl-5-fluoropyrimidin-4-yl)oxypyrrolidin-1-yl]methanone
CID 124761297
2,1,3-benzothiadiazol-5-yl-[4-[6-(4-methylpiperidin-1-yl)pyridazin-3-yl]piperazin-1-yl]methanone
CID 122336053
[(3R)-3-(benzenesulfonyl)pyrrolidin-1-yl]-(2,1,3-benzothiadiazol-5-yl)methanone
CID 129373846

Frequently Asked Questions

What is the IUPAC name of 2,1,3-benzothiadiazol-5-yl-[4-[cyclopropyl-[6-(dimethylamino)pyrimidin-4-yl]amino]piperidin-1-yl]methanone?
The IUPAC name of 2,1,3-benzothiadiazol-5-yl-[4-[cyclopropyl-[6-(dimethylamino)pyrimidin-4-yl]amino]piperidin-1-yl]methanone (CID 126891389) is 2,1,3-benzothiadiazol-5-yl-[4-[cyclopropyl-[6-(dimethylamino)pyrimidin-4-yl]amino]piperidin-1-yl]methanone.
What is the SMILES notation for 2,1,3-benzothiadiazol-5-yl-[4-[cyclopropyl-[6-(dimethylamino)pyrimidin-4-yl]amino]piperidin-1-yl]methanone?
The canonical SMILES for 2,1,3-benzothiadiazol-5-yl-[4-[cyclopropyl-[6-(dimethylamino)pyrimidin-4-yl]amino]piperidin-1-yl]methanone is CN(C)c1cc(N(C2CC2)C2CCN(C(=O)c3ccc4nsnc4c3)CC2)ncn1.
What is the InChIKey of 2,1,3-benzothiadiazol-5-yl-[4-[cyclopropyl-[6-(dimethylamino)pyrimidin-4-yl]amino]piperidin-1-yl]methanone?
The InChIKey is GCRWWDRBGGGLRD-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H25N7OS/c1-26(2)19-12-20(23-13-22-19)28(15-4-5-15)16-7-9-27(10-8-16)21(29)14-3-6-17-18(11-14)25-30-24-17/h3,6,11-13,15-16H,4-5,7-10H2,1-2H3.
What are the key properties of 2,1,3-benzothiadiazol-5-yl-[4-[cyclopropyl-[6-(dimethylamino)pyrimidin-4-yl]amino]piperidin-1-yl]methanone?
2,1,3-benzothiadiazol-5-yl-[4-[cyclopropyl-[6-(dimethylamino)pyrimidin-4-yl]amino]piperidin-1-yl]methanone has a molecular weight of 423.55 g/mol, XLogP of 2.82, 5 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2,1,3-benzothiadiazol-5-yl-[4-[cyclopropyl-[6-(dimethylamino)pyrimidin-4-yl]amino]piperidin-1-yl]methanone is sourced from PubChem (CID 126891389), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).