N-[(4-bromothiophen-2-yl)methyl]-1-oxa-9-thiaspiro[5.5]undecan-4-amine

C14H20BrNOS2 — CID 79903525

IUPACN-[(4-bromothiophen-2-yl)methyl]-1-oxa-9-thiaspiro[5.5]undecan-4-amine
SMILESBrc1csc(CNC2CCOC3(CCSCC3)C2)c1
InChIInChI=1S/C14H20BrNOS2/c15-11-7-13(19-10-11)9-16-12-1-4-17-14(8-12)2-5-18-6-3-14/h7,10,12,16H,1-6,8-9H2
InChIKeyCUDIHGZLULDPDH-UHFFFAOYSA-N
MW362.36 g/mol
LogP4.05
Rot. Bonds3

About N-[(4-bromothiophen-2-yl)methyl]-1-oxa-9-thiaspiro[5.5]undecan-4-amine

N-[(4-bromothiophen-2-yl)methyl]-1-oxa-9-thiaspiro[5.5]undecan-4-amine (PubChem CID 79903525) has the molecular formula C14H20BrNOS2 and a molecular weight of 362.36 g/mol. Its IUPAC name is N-[(4-bromothiophen-2-yl)methyl]-1-oxa-9-thiaspiro[5.5]undecan-4-amine.

Molecular Properties

Compound NameN-[(4-bromothiophen-2-yl)methyl]-1-oxa-9-thiaspiro[5.5]undecan-4-amine
PubChem CID79903525
Molecular FormulaC14H20BrNOS2
Molecular Weight362.36 g/mol
Exact Mass361.02
IUPAC NameN-[(4-bromothiophen-2-yl)methyl]-1-oxa-9-thiaspiro[5.5]undecan-4-amine
SMILESBrc1csc(CNC2CCOC3(CCSCC3)C2)c1
InChIInChI=1S/C14H20BrNOS2/c15-11-7-13(19-10-11)9-16-12-1-4-17-14(8-12)2-5-18-6-3-14/h7,10,12,16H,1-6,8-9H2
InChIKeyCUDIHGZLULDPDH-UHFFFAOYSA-N
XLogP4.05
TPSA21.26 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500362.36
LogP ≤ 54.05
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

N-[(4-fluorophenyl)methyl]-1-oxa-9-thiaspiro[5.5]undecan-4-amine
CID 79898021
N-(4-bromo-2,6-dimethylphenyl)-1-oxa-9-thiaspiro[5.5]undecan-4-amine
CID 79902156
N-(2,4-dibromophenyl)-1-oxa-9-thiaspiro[5.5]undecan-4-amine
CID 79894936
N-[(4-bromothiophen-2-yl)methyl]-2,2-dimethyl-1,3-dioxan-5-amine
CID 104588894
N-(3,3,3-trifluoropropyl)-1-oxa-9-thiaspiro[5.5]undecan-4-amine
CID 79903035
N-(2-phenylethyl)-1-oxa-9-thiaspiro[5.5]undecan-4-amine
CID 79897783
N-[(2-methylpyrimidin-4-yl)methyl]-1-oxa-9-thiaspiro[5.5]undecan-4-amine
CID 79895637
(4-bromothiophen-2-yl)-(1-oxa-9-thiaspiro[5.5]undecan-4-yl)methanamine
CID 79914498
N-[(4-bromothiophen-2-yl)methyl]cyclopent-3-en-1-amine
CID 115696389
N-(3-methyl-2-propan-2-ylbutyl)-1-oxa-9-thiaspiro[5.5]undecan-4-amine
CID 102905444
N-(4-bromophenyl)-6-oxa-2-thiaspiro[4.5]decan-9-amine
CID 79897787
N-octyl-1-oxa-9-thiaspiro[5.5]undecan-4-amine
CID 115567507

Frequently Asked Questions

What is the IUPAC name of N-[(4-bromothiophen-2-yl)methyl]-1-oxa-9-thiaspiro[5.5]undecan-4-amine?
The IUPAC name of N-[(4-bromothiophen-2-yl)methyl]-1-oxa-9-thiaspiro[5.5]undecan-4-amine (CID 79903525) is N-[(4-bromothiophen-2-yl)methyl]-1-oxa-9-thiaspiro[5.5]undecan-4-amine.
What is the SMILES notation for N-[(4-bromothiophen-2-yl)methyl]-1-oxa-9-thiaspiro[5.5]undecan-4-amine?
The canonical SMILES for N-[(4-bromothiophen-2-yl)methyl]-1-oxa-9-thiaspiro[5.5]undecan-4-amine is Brc1csc(CNC2CCOC3(CCSCC3)C2)c1.
What is the InChIKey of N-[(4-bromothiophen-2-yl)methyl]-1-oxa-9-thiaspiro[5.5]undecan-4-amine?
The InChIKey is CUDIHGZLULDPDH-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H20BrNOS2/c15-11-7-13(19-10-11)9-16-12-1-4-17-14(8-12)2-5-18-6-3-14/h7,10,12,16H,1-6,8-9H2.
What are the key properties of N-[(4-bromothiophen-2-yl)methyl]-1-oxa-9-thiaspiro[5.5]undecan-4-amine?
N-[(4-bromothiophen-2-yl)methyl]-1-oxa-9-thiaspiro[5.5]undecan-4-amine has a molecular weight of 362.36 g/mol, XLogP of 4.05, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(4-bromothiophen-2-yl)methyl]-1-oxa-9-thiaspiro[5.5]undecan-4-amine is sourced from PubChem (CID 79903525), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).