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

C38H68N10O2S2 — CID 56954127

IUPACN,N'-bis[N'-[3-(2-amino-4-methyl-1,3-thiazol-5-yl)propyl]carbamimidoyl]docosanediamide
SMILESCc1nc(N)sc1CCC/N=C(\N)NC(=O)CCCCCCCCCCCCCCCCCCCCC(=O)N/C(N)=N/CCCc1sc(N)nc1C
InChIInChI=1S/C38H68N10O2S2/c1-29-31(51-37(41)45-29)23-21-27-43-35(39)47-33(49)25-19-17-15-13-11-9-7-5-3-4-6-8-10-12-14-16-18-20-26-34(50)48-36(40)44-28-22-24-32-30(2)46-38(42)52-32/h3-28H2,1-2H3,(H2,41,45)(H2,42,46)(H3,39,43,47,49)(H3,40,44,48,50)
InChIKeyFHMVVEHBSVRZTG-UHFFFAOYSA-N
MW761.16 g/mol
LogP7.61
Rot. Bonds29

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

N,N'-bis[N'-[3-(2-amino-4-methyl-1,3-thiazol-5-yl)propyl]carbamimidoyl]docosanediamide (PubChem CID 56954127) has the molecular formula C38H68N10O2S2 and a molecular weight of 761.16 g/mol. Its IUPAC name is N,N'-bis[N'-[3-(2-amino-4-methyl-1,3-thiazol-5-yl)propyl]carbamimidoyl]docosanediamide.

Molecular Properties

Compound NameN,N'-bis[N'-[3-(2-amino-4-methyl-1,3-thiazol-5-yl)propyl]carbamimidoyl]docosanediamide
PubChem CID56954127
Molecular FormulaC38H68N10O2S2
Molecular Weight761.16 g/mol
Exact Mass760.50
IUPAC NameN,N'-bis[N'-[3-(2-amino-4-methyl-1,3-thiazol-5-yl)propyl]carbamimidoyl]docosanediamide
SMILESCc1nc(N)sc1CCC/N=C(\N)NC(=O)CCCCCCCCCCCCCCCCCCCCC(=O)N/C(N)=N/CCCc1sc(N)nc1C
InChIInChI=1S/C38H68N10O2S2/c1-29-31(51-37(41)45-29)23-21-27-43-35(39)47-33(49)25-19-17-15-13-11-9-7-5-3-4-6-8-10-12-14-16-18-20-26-34(50)48-36(40)44-28-22-24-32-30(2)46-38(42)52-32/h3-28H2,1-2H3,(H2,41,45)(H2,42,46)(H3,39,43,47,49)(H3,40,44,48,50)
InChIKeyFHMVVEHBSVRZTG-UHFFFAOYSA-N
XLogP7.61
TPSA212.78 Ų
H-Bond Donors6
H-Bond Acceptors10
Rotatable Bonds29
Heavy Atoms52
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500761.16
LogP ≤ 57.61
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]hexadecanediamide
CID 56954125
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]docosanediamide?
The IUPAC name of N,N'-bis[N'-[3-(2-amino-4-methyl-1,3-thiazol-5-yl)propyl]carbamimidoyl]docosanediamide (CID 56954127) is N,N'-bis[N'-[3-(2-amino-4-methyl-1,3-thiazol-5-yl)propyl]carbamimidoyl]docosanediamide.
What is the SMILES notation for N,N'-bis[N'-[3-(2-amino-4-methyl-1,3-thiazol-5-yl)propyl]carbamimidoyl]docosanediamide?
The canonical SMILES for N,N'-bis[N'-[3-(2-amino-4-methyl-1,3-thiazol-5-yl)propyl]carbamimidoyl]docosanediamide is Cc1nc(N)sc1CCC/N=C(\N)NC(=O)CCCCCCCCCCCCCCCCCCCCC(=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]docosanediamide?
The InChIKey is FHMVVEHBSVRZTG-UHFFFAOYSA-N. The full InChI is InChI=1S/C38H68N10O2S2/c1-29-31(51-37(41)45-29)23-21-27-43-35(39)47-33(49)25-19-17-15-13-11-9-7-5-3-4-6-8-10-12-14-16-18-20-26-34(50)48-36(40)44-28-22-24-32-30(2)46-38(42)52-32/h3-28H2,1-2H3,(H2,41,45)(H2,42,46)(H3,39,43,47,49)(H3,40,44,48,50).
What are the key properties of N,N'-bis[N'-[3-(2-amino-4-methyl-1,3-thiazol-5-yl)propyl]carbamimidoyl]docosanediamide?
N,N'-bis[N'-[3-(2-amino-4-methyl-1,3-thiazol-5-yl)propyl]carbamimidoyl]docosanediamide has a molecular weight of 761.16 g/mol, XLogP of 7.61, 29 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]docosanediamide is sourced from PubChem (CID 56954127), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).