1-[1-[1-[(3-bromothiophen-2-yl)methyl]piperidin-4-yl]piperidin-4-yl]-3-[(Z)-but-2-enyl]-1-prop-2-enylurea

C23H35BrN4OS — CID 142844137

IUPAC1-[1-[1-[(3-bromothiophen-2-yl)methyl]piperidin-4-yl]piperidin-4-yl]-3-[(Z)-but-2-enyl]-1-prop-2-enylurea
SMILESC=CCN(C(=O)NC/C=C\C)C1CCN(C2CCN(Cc3sccc3Br)CC2)CC1
InChIInChI=1S/C23H35BrN4OS/c1-3-5-11-25-23(29)28(12-4-2)20-8-15-27(16-9-20)19-6-13-26(14-7-19)18-22-21(24)10-17-30-22/h3-5,10,17,19-20H,2,6-9,11-16,18H2,1H3,(H,25,29)/b5-3-
InChIKeyPXDXRPGBSJPTTQ-HYXAFXHYSA-N
MW495.53 g/mol
LogP4.71
Rot. Bonds8

About 1-[1-[1-[(3-bromothiophen-2-yl)methyl]piperidin-4-yl]piperidin-4-yl]-3-[(Z)-but-2-enyl]-1-prop-2-enylurea

1-[1-[1-[(3-bromothiophen-2-yl)methyl]piperidin-4-yl]piperidin-4-yl]-3-[(Z)-but-2-enyl]-1-prop-2-enylurea (PubChem CID 142844137) has the molecular formula C23H35BrN4OS and a molecular weight of 495.53 g/mol. Its IUPAC name is 1-[1-[1-[(3-bromothiophen-2-yl)methyl]piperidin-4-yl]piperidin-4-yl]-3-[(Z)-but-2-enyl]-1-prop-2-enylurea.

Molecular Properties

Compound Name1-[1-[1-[(3-bromothiophen-2-yl)methyl]piperidin-4-yl]piperidin-4-yl]-3-[(Z)-but-2-enyl]-1-prop-2-enylurea
PubChem CID142844137
Molecular FormulaC23H35BrN4OS
Molecular Weight495.53 g/mol
Exact Mass494.17
IUPAC Name1-[1-[1-[(3-bromothiophen-2-yl)methyl]piperidin-4-yl]piperidin-4-yl]-3-[(Z)-but-2-enyl]-1-prop-2-enylurea
SMILESC=CCN(C(=O)NC/C=C\C)C1CCN(C2CCN(Cc3sccc3Br)CC2)CC1
InChIInChI=1S/C23H35BrN4OS/c1-3-5-11-25-23(29)28(12-4-2)20-8-15-27(16-9-20)19-6-13-26(14-7-19)18-22-21(24)10-17-30-22/h3-5,10,17,19-20H,2,6-9,11-16,18H2,1H3,(H,25,29)/b5-3-
InChIKeyPXDXRPGBSJPTTQ-HYXAFXHYSA-N
XLogP4.71
TPSA38.82 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500495.53
LogP ≤ 54.71
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 1-[1-[1-[(3-bromothiophen-2-yl)methyl]piperidin-4-yl]piperidin-4-yl]-3-[(Z)-but-2-enyl]-1-prop-2-enylurea?
The IUPAC name of 1-[1-[1-[(3-bromothiophen-2-yl)methyl]piperidin-4-yl]piperidin-4-yl]-3-[(Z)-but-2-enyl]-1-prop-2-enylurea (CID 142844137) is 1-[1-[1-[(3-bromothiophen-2-yl)methyl]piperidin-4-yl]piperidin-4-yl]-3-[(Z)-but-2-enyl]-1-prop-2-enylurea.
What is the SMILES notation for 1-[1-[1-[(3-bromothiophen-2-yl)methyl]piperidin-4-yl]piperidin-4-yl]-3-[(Z)-but-2-enyl]-1-prop-2-enylurea?
The canonical SMILES for 1-[1-[1-[(3-bromothiophen-2-yl)methyl]piperidin-4-yl]piperidin-4-yl]-3-[(Z)-but-2-enyl]-1-prop-2-enylurea is C=CCN(C(=O)NC/C=C\C)C1CCN(C2CCN(Cc3sccc3Br)CC2)CC1.
What is the InChIKey of 1-[1-[1-[(3-bromothiophen-2-yl)methyl]piperidin-4-yl]piperidin-4-yl]-3-[(Z)-but-2-enyl]-1-prop-2-enylurea?
The InChIKey is PXDXRPGBSJPTTQ-HYXAFXHYSA-N. The full InChI is InChI=1S/C23H35BrN4OS/c1-3-5-11-25-23(29)28(12-4-2)20-8-15-27(16-9-20)19-6-13-26(14-7-19)18-22-21(24)10-17-30-22/h3-5,10,17,19-20H,2,6-9,11-16,18H2,1H3,(H,25,29)/b5-3-.
What are the key properties of 1-[1-[1-[(3-bromothiophen-2-yl)methyl]piperidin-4-yl]piperidin-4-yl]-3-[(Z)-but-2-enyl]-1-prop-2-enylurea?
1-[1-[1-[(3-bromothiophen-2-yl)methyl]piperidin-4-yl]piperidin-4-yl]-3-[(Z)-but-2-enyl]-1-prop-2-enylurea has a molecular weight of 495.53 g/mol, XLogP of 4.71, 8 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[1-[1-[(3-bromothiophen-2-yl)methyl]piperidin-4-yl]piperidin-4-yl]-3-[(Z)-but-2-enyl]-1-prop-2-enylurea is sourced from PubChem (CID 142844137), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).