tert-butyl N-[5-(2-aminoethyl)-1,3-thiazol-2-yl]carbamate;tert-butyl N-(5-propyl-1,3-thiazol-2-yl)carbamate;5-propyl-1,3-thiazol-2-amine;hydrobromide

C27H46BrN7O4S3 — CID 157072375

IUPACtert-butyl N-[5-(2-aminoethyl)-1,3-thiazol-2-yl]carbamate;tert-butyl N-(5-propyl-1,3-thiazol-2-yl)carbamate;5-propyl-1,3-thiazol-2-amine;hydrobromide
SMILESBr.CC(C)(C)OC(=O)Nc1ncc(CCN)s1.CCCc1cnc(N)s1.CCCc1cnc(NC(=O)OC(C)(C)C)s1
InChIInChI=1S/C11H18N2O2S.C10H17N3O2S.C6H10N2S.BrH/c1-5-6-8-7-12-9(16-8)13-10(14)15-11(2,3)4;1-10(2,3)15-9(14)13-8-12-6-7(16-8)4-5-11;1-2-3-5-4-8-6(7)9-5;/h7H,5-6H2,1-4H3,(H,12,13,14);6H,4-5,11H2,1-3H3,(H,12,13,14);4H,2-3H2,1H3,(H2,7,8);1H
InChIKeyRDEBHDNAUIGPKD-UHFFFAOYSA-N
MW708.81 g/mol
LogP7.69
Rot. Bonds8

About tert-butyl N-[5-(2-aminoethyl)-1,3-thiazol-2-yl]carbamate;tert-butyl N-(5-propyl-1,3-thiazol-2-yl)carbamate;5-propyl-1,3-thiazol-2-amine;hydrobromide

tert-butyl N-[5-(2-aminoethyl)-1,3-thiazol-2-yl]carbamate;tert-butyl N-(5-propyl-1,3-thiazol-2-yl)carbamate;5-propyl-1,3-thiazol-2-amine;hydrobromide (PubChem CID 157072375) has the molecular formula C27H46BrN7O4S3 and a molecular weight of 708.81 g/mol. Its IUPAC name is tert-butyl N-[5-(2-aminoethyl)-1,3-thiazol-2-yl]carbamate;tert-butyl N-(5-propyl-1,3-thiazol-2-yl)carbamate;5-propyl-1,3-thiazol-2-amine;hydrobromide.

Molecular Properties

Compound Nametert-butyl N-[5-(2-aminoethyl)-1,3-thiazol-2-yl]carbamate;tert-butyl N-(5-propyl-1,3-thiazol-2-yl)carbamate;5-propyl-1,3-thiazol-2-amine;hydrobromide
PubChem CID157072375
Molecular FormulaC27H46BrN7O4S3
Molecular Weight708.81 g/mol
Exact Mass707.20
IUPAC Nametert-butyl N-[5-(2-aminoethyl)-1,3-thiazol-2-yl]carbamate;tert-butyl N-(5-propyl-1,3-thiazol-2-yl)carbamate;5-propyl-1,3-thiazol-2-amine;hydrobromide
SMILESBr.CC(C)(C)OC(=O)Nc1ncc(CCN)s1.CCCc1cnc(N)s1.CCCc1cnc(NC(=O)OC(C)(C)C)s1
InChIInChI=1S/C11H18N2O2S.C10H17N3O2S.C6H10N2S.BrH/c1-5-6-8-7-12-9(16-8)13-10(14)15-11(2,3)4;1-10(2,3)15-9(14)13-8-12-6-7(16-8)4-5-11;1-2-3-5-4-8-6(7)9-5;/h7H,5-6H2,1-4H3,(H,12,13,14);6H,4-5,11H2,1-3H3,(H,12,13,14);4H,2-3H2,1H3,(H2,7,8);1H
InChIKeyRDEBHDNAUIGPKD-UHFFFAOYSA-N
XLogP7.69
TPSA167.37 Ų
H-Bond Donors4
H-Bond Acceptors12
Rotatable Bonds8
Heavy Atoms42
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500708.81
LogP ≤ 57.69
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1012

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Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[5-(2-aminoethyl)-1,3-thiazol-2-yl]carbamate;tert-butyl N-(5-propyl-1,3-thiazol-2-yl)carbamate;5-propyl-1,3-thiazol-2-amine;hydrobromide?
The IUPAC name of tert-butyl N-[5-(2-aminoethyl)-1,3-thiazol-2-yl]carbamate;tert-butyl N-(5-propyl-1,3-thiazol-2-yl)carbamate;5-propyl-1,3-thiazol-2-amine;hydrobromide (CID 157072375) is tert-butyl N-[5-(2-aminoethyl)-1,3-thiazol-2-yl]carbamate;tert-butyl N-(5-propyl-1,3-thiazol-2-yl)carbamate;5-propyl-1,3-thiazol-2-amine;hydrobromide.
What is the SMILES notation for tert-butyl N-[5-(2-aminoethyl)-1,3-thiazol-2-yl]carbamate;tert-butyl N-(5-propyl-1,3-thiazol-2-yl)carbamate;5-propyl-1,3-thiazol-2-amine;hydrobromide?
The canonical SMILES for tert-butyl N-[5-(2-aminoethyl)-1,3-thiazol-2-yl]carbamate;tert-butyl N-(5-propyl-1,3-thiazol-2-yl)carbamate;5-propyl-1,3-thiazol-2-amine;hydrobromide is Br.CC(C)(C)OC(=O)Nc1ncc(CCN)s1.CCCc1cnc(N)s1.CCCc1cnc(NC(=O)OC(C)(C)C)s1.
What is the InChIKey of tert-butyl N-[5-(2-aminoethyl)-1,3-thiazol-2-yl]carbamate;tert-butyl N-(5-propyl-1,3-thiazol-2-yl)carbamate;5-propyl-1,3-thiazol-2-amine;hydrobromide?
The InChIKey is RDEBHDNAUIGPKD-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H18N2O2S.C10H17N3O2S.C6H10N2S.BrH/c1-5-6-8-7-12-9(16-8)13-10(14)15-11(2,3)4;1-10(2,3)15-9(14)13-8-12-6-7(16-8)4-5-11;1-2-3-5-4-8-6(7)9-5;/h7H,5-6H2,1-4H3,(H,12,13,14);6H,4-5,11H2,1-3H3,(H,12,13,14);4H,2-3H2,1H3,(H2,7,8);1H.
What are the key properties of tert-butyl N-[5-(2-aminoethyl)-1,3-thiazol-2-yl]carbamate;tert-butyl N-(5-propyl-1,3-thiazol-2-yl)carbamate;5-propyl-1,3-thiazol-2-amine;hydrobromide?
tert-butyl N-[5-(2-aminoethyl)-1,3-thiazol-2-yl]carbamate;tert-butyl N-(5-propyl-1,3-thiazol-2-yl)carbamate;5-propyl-1,3-thiazol-2-amine;hydrobromide has a molecular weight of 708.81 g/mol, XLogP of 7.69, 8 rotatable bonds, 4 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[5-(2-aminoethyl)-1,3-thiazol-2-yl]carbamate;tert-butyl N-(5-propyl-1,3-thiazol-2-yl)carbamate;5-propyl-1,3-thiazol-2-amine;hydrobromide is sourced from PubChem (CID 157072375), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).