1,4-diazepan-1-yl-[1-(5,6-dimethylthieno[2,3-d]pyrimidin-4-yl)piperidin-4-yl]methanone;hydrochloride

C19H28ClN5OS — CID 119417339

IUPAC1,4-diazepan-1-yl-[1-(5,6-dimethylthieno[2,3-d]pyrimidin-4-yl)piperidin-4-yl]methanone;hydrochloride
SMILESCc1sc2ncnc(N3CCC(C(=O)N4CCCNCC4)CC3)c2c1C.Cl
InChIInChI=1S/C19H27N5OS.ClH/c1-13-14(2)26-18-16(13)17(21-12-22-18)23-9-4-15(5-10-23)19(25)24-8-3-6-20-7-11-24;/h12,15,20H,3-11H2,1-2H3;1H
InChIKeyDDDZRBIYMCBHQO-UHFFFAOYSA-N
MW409.99 g/mol
LogP2.77
Rot. Bonds2

About 1,4-diazepan-1-yl-[1-(5,6-dimethylthieno[2,3-d]pyrimidin-4-yl)piperidin-4-yl]methanone;hydrochloride

1,4-diazepan-1-yl-[1-(5,6-dimethylthieno[2,3-d]pyrimidin-4-yl)piperidin-4-yl]methanone;hydrochloride (PubChem CID 119417339) has the molecular formula C19H28ClN5OS and a molecular weight of 409.99 g/mol. Its IUPAC name is 1,4-diazepan-1-yl-[1-(5,6-dimethylthieno[2,3-d]pyrimidin-4-yl)piperidin-4-yl]methanone;hydrochloride.

Molecular Properties

Compound Name1,4-diazepan-1-yl-[1-(5,6-dimethylthieno[2,3-d]pyrimidin-4-yl)piperidin-4-yl]methanone;hydrochloride
PubChem CID119417339
Molecular FormulaC19H28ClN5OS
Molecular Weight409.99 g/mol
Exact Mass409.17
IUPAC Name1,4-diazepan-1-yl-[1-(5,6-dimethylthieno[2,3-d]pyrimidin-4-yl)piperidin-4-yl]methanone;hydrochloride
SMILESCc1sc2ncnc(N3CCC(C(=O)N4CCCNCC4)CC3)c2c1C.Cl
InChIInChI=1S/C19H27N5OS.ClH/c1-13-14(2)26-18-16(13)17(21-12-22-18)23-9-4-15(5-10-23)19(25)24-8-3-6-20-7-11-24;/h12,15,20H,3-11H2,1-2H3;1H
InChIKeyDDDZRBIYMCBHQO-UHFFFAOYSA-N
XLogP2.77
TPSA61.36 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500409.99
LogP ≤ 52.77
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

4-(1,4-diazepan-1-yl)-5,6-dimethylthieno[2,3-d]pyrimidine
CID 18526382
1-(5,6-dimethylthieno[2,3-d]pyrimidin-4-yl)-N-(pyrrolidin-2-ylmethyl)piperidine-4-carboxamide;hydrochloride
CID 119513267
[1-(5,6-dimethylthieno[2,3-d]pyrimidin-4-yl)piperidin-4-yl]-[3-(1,3-thiazol-2-yl)piperidin-1-yl]methanone
CID 56532637
(2-oxo-2-pyrrolidin-1-ylethyl) 1-(5,6-dimethylthieno[2,3-d]pyrimidin-4-yl)piperidine-4-carboxylate
CID 8606723
(5-methyl-4-pyrrolidin-1-ylthieno[2,3-d]pyrimidin-6-yl)-piperazin-1-ylmethanone
CID 39162441
N-(4-acetamidophenyl)-1-(5,6-dimethylthieno[2,3-d]pyrimidin-4-yl)piperidine-4-carboxamide
CID 30266901
1-(5,6-dimethylthieno[2,3-d]pyrimidin-4-yl)-N-[2-(ethylamino)ethyl]piperidine-4-carboxamide;hydrochloride
CID 119508053
methyl 1-[1-(5,6-dimethylthieno[2,3-d]pyrimidin-4-yl)piperidine-4-carbonyl]pyrrolidine-2-carboxylate
CID 112809207
4-[1-(5,6-dimethylthieno[2,3-d]pyrimidin-4-yl)piperidine-4-carbonyl]-3-ethylpiperazin-2-one
CID 46977265
[1-(5,6-dimethylthieno[2,3-d]pyrimidin-4-yl)piperidin-4-yl]-[2-(4-fluorophenyl)morpholin-4-yl]methanone
CID 55563763
[4-(3-chlorophenyl)sulfonylpiperazin-1-yl]-[1-(5,6-dimethylthieno[2,3-d]pyrimidin-4-yl)piperidin-4-yl]methanone
CID 24981281
4-(4-bromopiperidin-1-yl)-5,6-dimethylthieno[2,3-d]pyrimidine
CID 80673981

Frequently Asked Questions

What is the IUPAC name of 1,4-diazepan-1-yl-[1-(5,6-dimethylthieno[2,3-d]pyrimidin-4-yl)piperidin-4-yl]methanone;hydrochloride?
The IUPAC name of 1,4-diazepan-1-yl-[1-(5,6-dimethylthieno[2,3-d]pyrimidin-4-yl)piperidin-4-yl]methanone;hydrochloride (CID 119417339) is 1,4-diazepan-1-yl-[1-(5,6-dimethylthieno[2,3-d]pyrimidin-4-yl)piperidin-4-yl]methanone;hydrochloride.
What is the SMILES notation for 1,4-diazepan-1-yl-[1-(5,6-dimethylthieno[2,3-d]pyrimidin-4-yl)piperidin-4-yl]methanone;hydrochloride?
The canonical SMILES for 1,4-diazepan-1-yl-[1-(5,6-dimethylthieno[2,3-d]pyrimidin-4-yl)piperidin-4-yl]methanone;hydrochloride is Cc1sc2ncnc(N3CCC(C(=O)N4CCCNCC4)CC3)c2c1C.Cl.
What is the InChIKey of 1,4-diazepan-1-yl-[1-(5,6-dimethylthieno[2,3-d]pyrimidin-4-yl)piperidin-4-yl]methanone;hydrochloride?
The InChIKey is DDDZRBIYMCBHQO-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H27N5OS.ClH/c1-13-14(2)26-18-16(13)17(21-12-22-18)23-9-4-15(5-10-23)19(25)24-8-3-6-20-7-11-24;/h12,15,20H,3-11H2,1-2H3;1H.
What are the key properties of 1,4-diazepan-1-yl-[1-(5,6-dimethylthieno[2,3-d]pyrimidin-4-yl)piperidin-4-yl]methanone;hydrochloride?
1,4-diazepan-1-yl-[1-(5,6-dimethylthieno[2,3-d]pyrimidin-4-yl)piperidin-4-yl]methanone;hydrochloride has a molecular weight of 409.99 g/mol, XLogP of 2.77, 2 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1,4-diazepan-1-yl-[1-(5,6-dimethylthieno[2,3-d]pyrimidin-4-yl)piperidin-4-yl]methanone;hydrochloride is sourced from PubChem (CID 119417339), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).