N,N'-bis[N'-[3-(2-amino-4-methyl-1,3-thiazol-5-yl)propyl]carbamimidoyl]hexadecanediamide

C32H56N10O2S2 — CID 56954125

IUPACN,N'-bis[N'-[3-(2-amino-4-methyl-1,3-thiazol-5-yl)propyl]carbamimidoyl]hexadecanediamide
SMILESCc1nc(N)sc1CCC/N=C(\N)NC(=O)CCCCCCCCCCCCCCC(=O)N/C(N)=N/CCCc1sc(N)nc1C
InChIInChI=1S/C32H56N10O2S2/c1-23-25(45-31(35)39-23)17-15-21-37-29(33)41-27(43)19-13-11-9-7-5-3-4-6-8-10-12-14-20-28(44)42-30(34)38-22-16-18-26-24(2)40-32(36)46-26/h3-22H2,1-2H3,(H2,35,39)(H2,36,40)(H3,33,37,41,43)(H3,34,38,42,44)
InChIKeyOGDYCPQMQHJZLZ-UHFFFAOYSA-N
MW677.00 g/mol
LogP5.27
Rot. Bonds23

About N,N'-bis[N'-[3-(2-amino-4-methyl-1,3-thiazol-5-yl)propyl]carbamimidoyl]hexadecanediamide

N,N'-bis[N'-[3-(2-amino-4-methyl-1,3-thiazol-5-yl)propyl]carbamimidoyl]hexadecanediamide (PubChem CID 56954125) has the molecular formula C32H56N10O2S2 and a molecular weight of 677.00 g/mol. Its IUPAC name is N,N'-bis[N'-[3-(2-amino-4-methyl-1,3-thiazol-5-yl)propyl]carbamimidoyl]hexadecanediamide.

Molecular Properties

Compound NameN,N'-bis[N'-[3-(2-amino-4-methyl-1,3-thiazol-5-yl)propyl]carbamimidoyl]hexadecanediamide
PubChem CID56954125
Molecular FormulaC32H56N10O2S2
Molecular Weight677.00 g/mol
Exact Mass676.40
IUPAC NameN,N'-bis[N'-[3-(2-amino-4-methyl-1,3-thiazol-5-yl)propyl]carbamimidoyl]hexadecanediamide
SMILESCc1nc(N)sc1CCC/N=C(\N)NC(=O)CCCCCCCCCCCCCCC(=O)N/C(N)=N/CCCc1sc(N)nc1C
InChIInChI=1S/C32H56N10O2S2/c1-23-25(45-31(35)39-23)17-15-21-37-29(33)41-27(43)19-13-11-9-7-5-3-4-6-8-10-12-14-20-28(44)42-30(34)38-22-16-18-26-24(2)40-32(36)46-26/h3-22H2,1-2H3,(H2,35,39)(H2,36,40)(H3,33,37,41,43)(H3,34,38,42,44)
InChIKeyOGDYCPQMQHJZLZ-UHFFFAOYSA-N
XLogP5.27
TPSA212.78 Ų
H-Bond Donors6
H-Bond Acceptors10
Rotatable Bonds23
Heavy Atoms46
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500677.00
LogP ≤ 55.27
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

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Related Compounds

N,N'-bis[N'-[3-(2-amino-4-methyl-1,3-thiazol-5-yl)propyl]carbamimidoyl]octanediamide
CID 56953889
N,N'-bis[N'-[3-(2-amino-4-methyl-1,3-thiazol-5-yl)propyl]carbamimidoyl]nonanediamide
CID 56953998
N,N'-bis[N'-[3-(2-amino-4-methyl-1,3-thiazol-5-yl)propyl]carbamimidoyl]decanediamide
CID 56954000
N-[N'-[3-(2-amino-4-methyl-1,3-thiazol-5-yl)propyl]carbamimidoyl]-3-cyclohexylbutanamide
CID 46887079
(3R)-N-[N'-[3-(2-amino-4-methyl-1,3-thiazol-5-yl)propyl]carbamimidoyl]-3-cyclohexylbutanamide
CID 46887080
(3S)-N-[N'-[3-(2-amino-4-methyl-1,3-thiazol-5-yl)propyl]carbamimidoyl]-3-cyclohexylbutanamide
CID 46887115
N,N'-bis[N'-[3-(2-amino-4-methyl-1,3-thiazol-5-yl)propyl]carbamimidoyl]hexanediamide
CID 56953887
N,N'-bis[N'-[3-(2-amino-4-methyl-1,3-thiazol-5-yl)propyl]carbamimidoyl]dodecanediamide
CID 56954002
N,N'-bis[N'-[3-(2-amino-4-methyl-1,3-thiazol-5-yl)propyl]carbamimidoyl]docosanediamide
CID 56954127
N'-[N'-[3-(2-amino-4-methyl-1,3-thiazol-5-yl)propyl]carbamimidoyl]-N-[N'-[3-(2-amino-1,3-thiazol-5-yl)propyl]carbamimidoyl]decanediamide
CID 56954513
N-(4,5,6,7,8,9,10,11,12,13-decahydrocyclododeca[d][1,3]thiazol-2-yl)propanamide
CID 894101
1-(Amino{[3-(2-amino-4-methyl-thiazol-5-yl)propyl]amino}methylene)-3-{6-[3-(amino{[3-(2-amino-4-methyl-thiazol-5-yl)propyl]amino}methylene)ureido]hexyl}urea
CID 122203590

Frequently Asked Questions

What is the IUPAC name of N,N'-bis[N'-[3-(2-amino-4-methyl-1,3-thiazol-5-yl)propyl]carbamimidoyl]hexadecanediamide?
The IUPAC name of N,N'-bis[N'-[3-(2-amino-4-methyl-1,3-thiazol-5-yl)propyl]carbamimidoyl]hexadecanediamide (CID 56954125) is N,N'-bis[N'-[3-(2-amino-4-methyl-1,3-thiazol-5-yl)propyl]carbamimidoyl]hexadecanediamide.
What is the SMILES notation for N,N'-bis[N'-[3-(2-amino-4-methyl-1,3-thiazol-5-yl)propyl]carbamimidoyl]hexadecanediamide?
The canonical SMILES for N,N'-bis[N'-[3-(2-amino-4-methyl-1,3-thiazol-5-yl)propyl]carbamimidoyl]hexadecanediamide is Cc1nc(N)sc1CCC/N=C(\N)NC(=O)CCCCCCCCCCCCCCC(=O)N/C(N)=N/CCCc1sc(N)nc1C.
What is the InChIKey of N,N'-bis[N'-[3-(2-amino-4-methyl-1,3-thiazol-5-yl)propyl]carbamimidoyl]hexadecanediamide?
The InChIKey is OGDYCPQMQHJZLZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H56N10O2S2/c1-23-25(45-31(35)39-23)17-15-21-37-29(33)41-27(43)19-13-11-9-7-5-3-4-6-8-10-12-14-20-28(44)42-30(34)38-22-16-18-26-24(2)40-32(36)46-26/h3-22H2,1-2H3,(H2,35,39)(H2,36,40)(H3,33,37,41,43)(H3,34,38,42,44).
What are the key properties of N,N'-bis[N'-[3-(2-amino-4-methyl-1,3-thiazol-5-yl)propyl]carbamimidoyl]hexadecanediamide?
N,N'-bis[N'-[3-(2-amino-4-methyl-1,3-thiazol-5-yl)propyl]carbamimidoyl]hexadecanediamide has a molecular weight of 677.00 g/mol, XLogP of 5.27, 23 rotatable bonds, 6 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for N,N'-bis[N'-[3-(2-amino-4-methyl-1,3-thiazol-5-yl)propyl]carbamimidoyl]hexadecanediamide is sourced from PubChem (CID 56954125), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).