2-(5-bromo-3-pyridinyl)-N-[4-[4-(thiophene-2-carbonyl)-1,4-diazepane-1-carbonyl]piperidin-4-yl]acetamide

C23H28BrN5O3S — CID 3410801

IUPAC2-(5-bromo-3-pyridinyl)-N-[4-[4-(thiophene-2-carbonyl)-1,4-diazepane-1-carbonyl]piperidin-4-yl]acetamide
SMILESO=C(Cc1cncc(Br)c1)NC1(C(=O)N2CCCN(C(=O)c3cccs3)CC2)CCNCC1
InChIInChI=1S/C23H28BrN5O3S/c24-18-13-17(15-26-16-18)14-20(30)27-23(4-6-25-7-5-23)22(32)29-9-2-8-28(10-11-29)21(31)19-3-1-12-33-19/h1,3,12-13,15-16,25H,2,4-11,14H2,(H,27,30)
InChIKeyVWZDZRCPDPMOFG-UHFFFAOYSA-N
MW534.48 g/mol
LogP2.06
Rot. Bonds5

About 2-(5-bromo-3-pyridinyl)-N-[4-[4-(thiophene-2-carbonyl)-1,4-diazepane-1-carbonyl]piperidin-4-yl]acetamide

2-(5-bromo-3-pyridinyl)-N-[4-[4-(thiophene-2-carbonyl)-1,4-diazepane-1-carbonyl]piperidin-4-yl]acetamide (PubChem CID 3410801) has the molecular formula C23H28BrN5O3S and a molecular weight of 534.48 g/mol. Its IUPAC name is 2-(5-bromo-3-pyridinyl)-N-[4-[4-(thiophene-2-carbonyl)-1,4-diazepane-1-carbonyl]piperidin-4-yl]acetamide.

Molecular Properties

Compound Name2-(5-bromo-3-pyridinyl)-N-[4-[4-(thiophene-2-carbonyl)-1,4-diazepane-1-carbonyl]piperidin-4-yl]acetamide
PubChem CID3410801
Molecular FormulaC23H28BrN5O3S
Molecular Weight534.48 g/mol
Exact Mass533.11
IUPAC Name2-(5-bromo-3-pyridinyl)-N-[4-[4-(thiophene-2-carbonyl)-1,4-diazepane-1-carbonyl]piperidin-4-yl]acetamide
SMILESO=C(Cc1cncc(Br)c1)NC1(C(=O)N2CCCN(C(=O)c3cccs3)CC2)CCNCC1
InChIInChI=1S/C23H28BrN5O3S/c24-18-13-17(15-26-16-18)14-20(30)27-23(4-6-25-7-5-23)22(32)29-9-2-8-28(10-11-29)21(31)19-3-1-12-33-19/h1,3,12-13,15-16,25H,2,4-11,14H2,(H,27,30)
InChIKeyVWZDZRCPDPMOFG-UHFFFAOYSA-N
XLogP2.06
TPSA94.64 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500534.48
LogP ≤ 52.06
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Related Compounds

2,7-dimethyl-N-[4-[4-(thiophene-2-carbonyl)-1,4-diazepane-1-carbonyl]piperidin-4-yl]pyrazolo[1,5-a]pyrimidine-6-carboxamide
CID 74225289
[4-(3-methylpyrrolidine-3-carbonyl)piperazin-1-yl]-thiophen-2-ylmethanone
CID 63141844
(4-bromophenyl)-[4-(thiophene-2-carbonyl)-1,4-diazepan-1-yl]methanone
CID 108545062
2-(5-bromo-3-pyridinyl)-1-piperidin-1-ylethanone
CID 18985988
[4-(1-aminocyclopropanecarbonyl)piperazin-1-yl]-thiophen-2-ylmethanone
CID 65466438
[4-[1-(aminomethyl)cyclopentanecarbonyl]piperazin-1-yl]-thiophen-2-ylmethanone
CID 119689025
ethane;piperazin-1-yl(thiophen-2-yl)methanone
CID 142187928
2-(3-methoxyphenyl)-1-[4-(thiophene-2-carbonyl)-1,4-diazepan-1-yl]ethanone
CID 110798155
4-[[2-(5-bromo-3-pyridinyl)acetyl]amino]-N-methyl-N-[2-(4-nitrophenyl)ethyl]piperidine-4-carboxamide
CID 23880500
N-methyl-4-(thiophene-2-carbonyl)-1,4-diazepane-1-carboxamide
CID 97212820
[4-(4-bromo-1H-pyrrole-2-carbonyl)piperazin-1-yl]-thiophen-2-ylmethanone
CID 18115147
[(5R)-2,7-diazaspiro[4.5]decan-7-yl]-thiophen-2-ylmethanone
CID 124554551

Frequently Asked Questions

What is the IUPAC name of 2-(5-bromo-3-pyridinyl)-N-[4-[4-(thiophene-2-carbonyl)-1,4-diazepane-1-carbonyl]piperidin-4-yl]acetamide?
The IUPAC name of 2-(5-bromo-3-pyridinyl)-N-[4-[4-(thiophene-2-carbonyl)-1,4-diazepane-1-carbonyl]piperidin-4-yl]acetamide (CID 3410801) is 2-(5-bromo-3-pyridinyl)-N-[4-[4-(thiophene-2-carbonyl)-1,4-diazepane-1-carbonyl]piperidin-4-yl]acetamide.
What is the SMILES notation for 2-(5-bromo-3-pyridinyl)-N-[4-[4-(thiophene-2-carbonyl)-1,4-diazepane-1-carbonyl]piperidin-4-yl]acetamide?
The canonical SMILES for 2-(5-bromo-3-pyridinyl)-N-[4-[4-(thiophene-2-carbonyl)-1,4-diazepane-1-carbonyl]piperidin-4-yl]acetamide is O=C(Cc1cncc(Br)c1)NC1(C(=O)N2CCCN(C(=O)c3cccs3)CC2)CCNCC1.
What is the InChIKey of 2-(5-bromo-3-pyridinyl)-N-[4-[4-(thiophene-2-carbonyl)-1,4-diazepane-1-carbonyl]piperidin-4-yl]acetamide?
The InChIKey is VWZDZRCPDPMOFG-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H28BrN5O3S/c24-18-13-17(15-26-16-18)14-20(30)27-23(4-6-25-7-5-23)22(32)29-9-2-8-28(10-11-29)21(31)19-3-1-12-33-19/h1,3,12-13,15-16,25H,2,4-11,14H2,(H,27,30).
What are the key properties of 2-(5-bromo-3-pyridinyl)-N-[4-[4-(thiophene-2-carbonyl)-1,4-diazepane-1-carbonyl]piperidin-4-yl]acetamide?
2-(5-bromo-3-pyridinyl)-N-[4-[4-(thiophene-2-carbonyl)-1,4-diazepane-1-carbonyl]piperidin-4-yl]acetamide has a molecular weight of 534.48 g/mol, XLogP of 2.06, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(5-bromo-3-pyridinyl)-N-[4-[4-(thiophene-2-carbonyl)-1,4-diazepane-1-carbonyl]piperidin-4-yl]acetamide is sourced from PubChem (CID 3410801), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).