(5-bromothiophen-2-yl) N-[3-[[3-chloro-4-(2-iminopiperidin-1-yl)phenyl]carbamoyl]oxolan-3-yl]carbamate

C21H22BrClN4O4S — CID 91525158

IUPAC(5-bromothiophen-2-yl) N-[3-[[3-chloro-4-(2-iminopiperidin-1-yl)phenyl]carbamoyl]oxolan-3-yl]carbamate
SMILES[H]/N=C1\CCCCN1c1ccc(NC(=O)C2(NC(=O)Oc3ccc(Br)s3)CCOC2)cc1Cl
InChIInChI=1S/C21H22BrClN4O4S/c22-16-6-7-18(32-16)31-20(29)26-21(8-10-30-12-21)19(28)25-13-4-5-15(14(23)11-13)27-9-2-1-3-17(27)24/h4-7,11,24H,1-3,8-10,12H2,(H,25,28)(H,26,29)/b24-17+
InChIKeyQUMCKDMDUXJLAZ-JJIBRWJFSA-N
MW541.86 g/mol
LogP5.02
Rot. Bonds5

About (5-bromothiophen-2-yl) N-[3-[[3-chloro-4-(2-iminopiperidin-1-yl)phenyl]carbamoyl]oxolan-3-yl]carbamate

(5-bromothiophen-2-yl) N-[3-[[3-chloro-4-(2-iminopiperidin-1-yl)phenyl]carbamoyl]oxolan-3-yl]carbamate (PubChem CID 91525158) has the molecular formula C21H22BrClN4O4S and a molecular weight of 541.86 g/mol. Its IUPAC name is (5-bromothiophen-2-yl) N-[3-[[3-chloro-4-(2-iminopiperidin-1-yl)phenyl]carbamoyl]oxolan-3-yl]carbamate.

Molecular Properties

Compound Name(5-bromothiophen-2-yl) N-[3-[[3-chloro-4-(2-iminopiperidin-1-yl)phenyl]carbamoyl]oxolan-3-yl]carbamate
PubChem CID91525158
Molecular FormulaC21H22BrClN4O4S
Molecular Weight541.86 g/mol
Exact Mass540.02
IUPAC Name(5-bromothiophen-2-yl) N-[3-[[3-chloro-4-(2-iminopiperidin-1-yl)phenyl]carbamoyl]oxolan-3-yl]carbamate
SMILES[H]/N=C1\CCCCN1c1ccc(NC(=O)C2(NC(=O)Oc3ccc(Br)s3)CCOC2)cc1Cl
InChIInChI=1S/C21H22BrClN4O4S/c22-16-6-7-18(32-16)31-20(29)26-21(8-10-30-12-21)19(28)25-13-4-5-15(14(23)11-13)27-9-2-1-3-17(27)24/h4-7,11,24H,1-3,8-10,12H2,(H,25,28)(H,26,29)/b24-17+
InChIKeyQUMCKDMDUXJLAZ-JJIBRWJFSA-N
XLogP5.02
TPSA103.75 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500541.86
LogP ≤ 55.02
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (5-bromothiophen-2-yl) N-[3-[[3-chloro-4-(2-iminopiperidin-1-yl)phenyl]carbamoyl]oxolan-3-yl]carbamate?
The IUPAC name of (5-bromothiophen-2-yl) N-[3-[[3-chloro-4-(2-iminopiperidin-1-yl)phenyl]carbamoyl]oxolan-3-yl]carbamate (CID 91525158) is (5-bromothiophen-2-yl) N-[3-[[3-chloro-4-(2-iminopiperidin-1-yl)phenyl]carbamoyl]oxolan-3-yl]carbamate.
What is the SMILES notation for (5-bromothiophen-2-yl) N-[3-[[3-chloro-4-(2-iminopiperidin-1-yl)phenyl]carbamoyl]oxolan-3-yl]carbamate?
The canonical SMILES for (5-bromothiophen-2-yl) N-[3-[[3-chloro-4-(2-iminopiperidin-1-yl)phenyl]carbamoyl]oxolan-3-yl]carbamate is [H]/N=C1\CCCCN1c1ccc(NC(=O)C2(NC(=O)Oc3ccc(Br)s3)CCOC2)cc1Cl.
What is the InChIKey of (5-bromothiophen-2-yl) N-[3-[[3-chloro-4-(2-iminopiperidin-1-yl)phenyl]carbamoyl]oxolan-3-yl]carbamate?
The InChIKey is QUMCKDMDUXJLAZ-JJIBRWJFSA-N. The full InChI is InChI=1S/C21H22BrClN4O4S/c22-16-6-7-18(32-16)31-20(29)26-21(8-10-30-12-21)19(28)25-13-4-5-15(14(23)11-13)27-9-2-1-3-17(27)24/h4-7,11,24H,1-3,8-10,12H2,(H,25,28)(H,26,29)/b24-17+.
What are the key properties of (5-bromothiophen-2-yl) N-[3-[[3-chloro-4-(2-iminopiperidin-1-yl)phenyl]carbamoyl]oxolan-3-yl]carbamate?
(5-bromothiophen-2-yl) N-[3-[[3-chloro-4-(2-iminopiperidin-1-yl)phenyl]carbamoyl]oxolan-3-yl]carbamate has a molecular weight of 541.86 g/mol, XLogP of 5.02, 5 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (5-bromothiophen-2-yl) N-[3-[[3-chloro-4-(2-iminopiperidin-1-yl)phenyl]carbamoyl]oxolan-3-yl]carbamate is sourced from PubChem (CID 91525158), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).