1-[4-(5-bromothiophen-2-yl)-1,3-thiazol-2-yl]cycloheptan-1-amine

C14H17BrN2S2 — CID 61338856

IUPAC1-[4-(5-bromothiophen-2-yl)-1,3-thiazol-2-yl]cycloheptan-1-amine
SMILESNC1(c2nc(-c3ccc(Br)s3)cs2)CCCCCC1
InChIInChI=1S/C14H17BrN2S2/c15-12-6-5-11(19-12)10-9-18-13(17-10)14(16)7-3-1-2-4-8-14/h5-6,9H,1-4,7-8,16H2
InChIKeyBTCFPPDPIMYFJU-UHFFFAOYSA-N
MW357.34 g/mol
LogP5.14
Rot. Bonds2

About 1-[4-(5-bromothiophen-2-yl)-1,3-thiazol-2-yl]cycloheptan-1-amine

1-[4-(5-bromothiophen-2-yl)-1,3-thiazol-2-yl]cycloheptan-1-amine (PubChem CID 61338856) has the molecular formula C14H17BrN2S2 and a molecular weight of 357.34 g/mol. Its IUPAC name is 1-[4-(5-bromothiophen-2-yl)-1,3-thiazol-2-yl]cycloheptan-1-amine.

Molecular Properties

Compound Name1-[4-(5-bromothiophen-2-yl)-1,3-thiazol-2-yl]cycloheptan-1-amine
PubChem CID61338856
Molecular FormulaC14H17BrN2S2
Molecular Weight357.34 g/mol
Exact Mass356.00
IUPAC Name1-[4-(5-bromothiophen-2-yl)-1,3-thiazol-2-yl]cycloheptan-1-amine
SMILESNC1(c2nc(-c3ccc(Br)s3)cs2)CCCCCC1
InChIInChI=1S/C14H17BrN2S2/c15-12-6-5-11(19-12)10-9-18-13(17-10)14(16)7-3-1-2-4-8-14/h5-6,9H,1-4,7-8,16H2
InChIKeyBTCFPPDPIMYFJU-UHFFFAOYSA-N
XLogP5.14
TPSA38.91 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500357.34
LogP ≤ 55.14
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 1-[4-(5-bromothiophen-2-yl)-1,3-thiazol-2-yl]cycloheptan-1-amine?
The IUPAC name of 1-[4-(5-bromothiophen-2-yl)-1,3-thiazol-2-yl]cycloheptan-1-amine (CID 61338856) is 1-[4-(5-bromothiophen-2-yl)-1,3-thiazol-2-yl]cycloheptan-1-amine.
What is the SMILES notation for 1-[4-(5-bromothiophen-2-yl)-1,3-thiazol-2-yl]cycloheptan-1-amine?
The canonical SMILES for 1-[4-(5-bromothiophen-2-yl)-1,3-thiazol-2-yl]cycloheptan-1-amine is NC1(c2nc(-c3ccc(Br)s3)cs2)CCCCCC1.
What is the InChIKey of 1-[4-(5-bromothiophen-2-yl)-1,3-thiazol-2-yl]cycloheptan-1-amine?
The InChIKey is BTCFPPDPIMYFJU-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H17BrN2S2/c15-12-6-5-11(19-12)10-9-18-13(17-10)14(16)7-3-1-2-4-8-14/h5-6,9H,1-4,7-8,16H2.
What are the key properties of 1-[4-(5-bromothiophen-2-yl)-1,3-thiazol-2-yl]cycloheptan-1-amine?
1-[4-(5-bromothiophen-2-yl)-1,3-thiazol-2-yl]cycloheptan-1-amine has a molecular weight of 357.34 g/mol, XLogP of 5.14, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-(5-bromothiophen-2-yl)-1,3-thiazol-2-yl]cycloheptan-1-amine is sourced from PubChem (CID 61338856), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).