[4-[(1-methylpyrazol-4-yl)methyl]-1,4-diazepan-1-yl]-[1-(thiophene-2-carbonyl)piperidin-3-yl]methanone

C21H29N5O2S — CID 86905499

IUPAC[4-[(1-methylpyrazol-4-yl)methyl]-1,4-diazepan-1-yl]-[1-(thiophene-2-carbonyl)piperidin-3-yl]methanone
SMILESCn1cc(CN2CCCN(C(=O)C3CCCN(C(=O)c4cccs4)C3)CC2)cn1
InChIInChI=1S/C21H29N5O2S/c1-23-14-17(13-22-23)15-24-7-4-9-25(11-10-24)20(27)18-5-2-8-26(16-18)21(28)19-6-3-12-29-19/h3,6,12-14,18H,2,4-5,7-11,15-16H2,1H3
InChIKeyKISGMKDXRVNEII-UHFFFAOYSA-N
MW415.56 g/mol
LogP2.07
Rot. Bonds4

About [4-[(1-methylpyrazol-4-yl)methyl]-1,4-diazepan-1-yl]-[1-(thiophene-2-carbonyl)piperidin-3-yl]methanone

[4-[(1-methylpyrazol-4-yl)methyl]-1,4-diazepan-1-yl]-[1-(thiophene-2-carbonyl)piperidin-3-yl]methanone (PubChem CID 86905499) has the molecular formula C21H29N5O2S and a molecular weight of 415.56 g/mol. Its IUPAC name is [4-[(1-methylpyrazol-4-yl)methyl]-1,4-diazepan-1-yl]-[1-(thiophene-2-carbonyl)piperidin-3-yl]methanone.

Molecular Properties

Compound Name[4-[(1-methylpyrazol-4-yl)methyl]-1,4-diazepan-1-yl]-[1-(thiophene-2-carbonyl)piperidin-3-yl]methanone
PubChem CID86905499
Molecular FormulaC21H29N5O2S
Molecular Weight415.56 g/mol
Exact Mass415.20
IUPAC Name[4-[(1-methylpyrazol-4-yl)methyl]-1,4-diazepan-1-yl]-[1-(thiophene-2-carbonyl)piperidin-3-yl]methanone
SMILESCn1cc(CN2CCCN(C(=O)C3CCCN(C(=O)c4cccs4)C3)CC2)cn1
InChIInChI=1S/C21H29N5O2S/c1-23-14-17(13-22-23)15-24-7-4-9-25(11-10-24)20(27)18-5-2-8-26(16-18)21(28)19-6-3-12-29-19/h3,6,12-14,18H,2,4-5,7-11,15-16H2,1H3
InChIKeyKISGMKDXRVNEII-UHFFFAOYSA-N
XLogP2.07
TPSA61.68 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500415.56
LogP ≤ 52.07
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Analyze [4-[(1-methylpyrazol-4-yl)methyl]-1,4-diazepan-1-yl]-[1-(thiophene-2-carbonyl)piperidin-3-yl]methanone with MolForge

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Related Compounds

[4-(2-methylpropyl)piperazin-1-yl]-[1-(thiophene-2-carbonyl)piperidin-3-yl]methanone
CID 134034140
N,N-diethyl-2-[4-[1-(thiophene-2-carbonyl)piperidine-3-carbonyl]-1,4-diazepan-1-yl]acetamide
CID 55642349
[9-[(1-methylpyrazol-4-yl)methyl]-3,9-diazaspiro[5.5]undecan-3-yl]-thiophen-2-ylmethanone
CID 97370689
N-[[(3S)-1-[(1-methylpyrazol-4-yl)methyl]piperidin-3-yl]methyl]thiophene-2-carboxamide
CID 42404413
(3aR,8aR)-N-(cyclopropylmethyl)-2-[(1-methylpyrazol-4-yl)methyl]-5-(thiophene-2-carbonyl)-3,3a,4,6,7,8-hexahydro-1H-pyrrolo[3,4-c]azepine-8a-carboxamide
CID 97403997
2-[(3R)-1-[(1-methylpyrazol-4-yl)methyl]piperidin-3-yl]-6-(thiophene-2-carbonyl)-3,5,7,8-tetrahydropyrido[4,3-d]pyrimidin-4-one
CID 136764019
[4-(2-hydroxyphenyl)piperazin-1-yl]-[1-(thiophene-2-carbonyl)piperidin-3-yl]methanone
CID 43053394
[4-(4-fluorobenzoyl)piperazin-1-yl]-[(3R)-1-(thiophene-2-carbonyl)piperidin-3-yl]methanone
CID 38390032
[4-(4-fluorobenzoyl)piperazin-1-yl]-[(3S)-1-(thiophene-2-carbonyl)piperidin-3-yl]methanone
CID 38390036
piperidin-1-yl-[1-(thiophene-2-carbonyl)azetidin-3-yl]methanone
CID 90510983
(3R)-1-(thiophene-2-carbonyl)piperidine-3-carboxylic acid
CID 858666
[4-(2-fluorophenyl)piperazin-1-yl]-[(3R)-1-(thiophene-2-carbonyl)piperidin-3-yl]methanone
CID 25348569

Frequently Asked Questions

What is the IUPAC name of [4-[(1-methylpyrazol-4-yl)methyl]-1,4-diazepan-1-yl]-[1-(thiophene-2-carbonyl)piperidin-3-yl]methanone?
The IUPAC name of [4-[(1-methylpyrazol-4-yl)methyl]-1,4-diazepan-1-yl]-[1-(thiophene-2-carbonyl)piperidin-3-yl]methanone (CID 86905499) is [4-[(1-methylpyrazol-4-yl)methyl]-1,4-diazepan-1-yl]-[1-(thiophene-2-carbonyl)piperidin-3-yl]methanone.
What is the SMILES notation for [4-[(1-methylpyrazol-4-yl)methyl]-1,4-diazepan-1-yl]-[1-(thiophene-2-carbonyl)piperidin-3-yl]methanone?
The canonical SMILES for [4-[(1-methylpyrazol-4-yl)methyl]-1,4-diazepan-1-yl]-[1-(thiophene-2-carbonyl)piperidin-3-yl]methanone is Cn1cc(CN2CCCN(C(=O)C3CCCN(C(=O)c4cccs4)C3)CC2)cn1.
What is the InChIKey of [4-[(1-methylpyrazol-4-yl)methyl]-1,4-diazepan-1-yl]-[1-(thiophene-2-carbonyl)piperidin-3-yl]methanone?
The InChIKey is KISGMKDXRVNEII-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H29N5O2S/c1-23-14-17(13-22-23)15-24-7-4-9-25(11-10-24)20(27)18-5-2-8-26(16-18)21(28)19-6-3-12-29-19/h3,6,12-14,18H,2,4-5,7-11,15-16H2,1H3.
What are the key properties of [4-[(1-methylpyrazol-4-yl)methyl]-1,4-diazepan-1-yl]-[1-(thiophene-2-carbonyl)piperidin-3-yl]methanone?
[4-[(1-methylpyrazol-4-yl)methyl]-1,4-diazepan-1-yl]-[1-(thiophene-2-carbonyl)piperidin-3-yl]methanone has a molecular weight of 415.56 g/mol, XLogP of 2.07, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[(1-methylpyrazol-4-yl)methyl]-1,4-diazepan-1-yl]-[1-(thiophene-2-carbonyl)piperidin-3-yl]methanone is sourced from PubChem (CID 86905499), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).