N'-[N'-[3-(2-amino-4-methyl-1,3-thiazol-5-yl)propyl]carbamimidoyl]-N-[N'-[3-(1H-imidazol-5-yl)propyl]carbamimidoyl]decanediamide

C25H42N10O2S — CID 56954515

IUPACN'-[N'-[3-(2-amino-4-methyl-1,3-thiazol-5-yl)propyl]carbamimidoyl]-N-[N'-[3-(1H-imidazol-5-yl)propyl]carbamimidoyl]decanediamide
SMILESCc1nc(N)sc1CCC/N=C(\N)NC(=O)CCCCCCCCC(=O)N/C(N)=N/CCCc1cnc[nH]1
InChIInChI=1S/C25H42N10O2S/c1-18-20(38-25(28)33-18)11-9-15-31-24(27)35-22(37)13-7-5-3-2-4-6-12-21(36)34-23(26)30-14-8-10-19-16-29-17-32-19/h16-17H,2-15H2,1H3,(H2,28,33)(H,29,32)(H3,26,30,34,36)(H3,27,31,35,37)
InChIKeyQWDSWUASBPMPBR-UHFFFAOYSA-N
MW546.75 g/mol
LogP2.30
Rot. Bonds17

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

N'-[N'-[3-(2-amino-4-methyl-1,3-thiazol-5-yl)propyl]carbamimidoyl]-N-[N'-[3-(1H-imidazol-5-yl)propyl]carbamimidoyl]decanediamide (PubChem CID 56954515) has the molecular formula C25H42N10O2S and a molecular weight of 546.75 g/mol. Its IUPAC name is N'-[N'-[3-(2-amino-4-methyl-1,3-thiazol-5-yl)propyl]carbamimidoyl]-N-[N'-[3-(1H-imidazol-5-yl)propyl]carbamimidoyl]decanediamide.

Molecular Properties

Compound NameN'-[N'-[3-(2-amino-4-methyl-1,3-thiazol-5-yl)propyl]carbamimidoyl]-N-[N'-[3-(1H-imidazol-5-yl)propyl]carbamimidoyl]decanediamide
PubChem CID56954515
Molecular FormulaC25H42N10O2S
Molecular Weight546.75 g/mol
Exact Mass546.32
IUPAC NameN'-[N'-[3-(2-amino-4-methyl-1,3-thiazol-5-yl)propyl]carbamimidoyl]-N-[N'-[3-(1H-imidazol-5-yl)propyl]carbamimidoyl]decanediamide
SMILESCc1nc(N)sc1CCC/N=C(\N)NC(=O)CCCCCCCCC(=O)N/C(N)=N/CCCc1cnc[nH]1
InChIInChI=1S/C25H42N10O2S/c1-18-20(38-25(28)33-18)11-9-15-31-24(27)35-22(37)13-7-5-3-2-4-6-12-21(36)34-23(26)30-14-8-10-19-16-29-17-32-19/h16-17H,2-15H2,1H3,(H2,28,33)(H,29,32)(H3,26,30,34,36)(H3,27,31,35,37)
InChIKeyQWDSWUASBPMPBR-UHFFFAOYSA-N
XLogP2.30
TPSA202.55 Ų
H-Bond Donors6
H-Bond Acceptors8
Rotatable Bonds17
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500546.75
LogP ≤ 52.30
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 108

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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Frequently Asked Questions

What is the IUPAC name of N'-[N'-[3-(2-amino-4-methyl-1,3-thiazol-5-yl)propyl]carbamimidoyl]-N-[N'-[3-(1H-imidazol-5-yl)propyl]carbamimidoyl]decanediamide?
The IUPAC name of N'-[N'-[3-(2-amino-4-methyl-1,3-thiazol-5-yl)propyl]carbamimidoyl]-N-[N'-[3-(1H-imidazol-5-yl)propyl]carbamimidoyl]decanediamide (CID 56954515) is N'-[N'-[3-(2-amino-4-methyl-1,3-thiazol-5-yl)propyl]carbamimidoyl]-N-[N'-[3-(1H-imidazol-5-yl)propyl]carbamimidoyl]decanediamide.
What is the SMILES notation for N'-[N'-[3-(2-amino-4-methyl-1,3-thiazol-5-yl)propyl]carbamimidoyl]-N-[N'-[3-(1H-imidazol-5-yl)propyl]carbamimidoyl]decanediamide?
The canonical SMILES for N'-[N'-[3-(2-amino-4-methyl-1,3-thiazol-5-yl)propyl]carbamimidoyl]-N-[N'-[3-(1H-imidazol-5-yl)propyl]carbamimidoyl]decanediamide is Cc1nc(N)sc1CCC/N=C(\N)NC(=O)CCCCCCCCC(=O)N/C(N)=N/CCCc1cnc[nH]1.
What is the InChIKey of N'-[N'-[3-(2-amino-4-methyl-1,3-thiazol-5-yl)propyl]carbamimidoyl]-N-[N'-[3-(1H-imidazol-5-yl)propyl]carbamimidoyl]decanediamide?
The InChIKey is QWDSWUASBPMPBR-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H42N10O2S/c1-18-20(38-25(28)33-18)11-9-15-31-24(27)35-22(37)13-7-5-3-2-4-6-12-21(36)34-23(26)30-14-8-10-19-16-29-17-32-19/h16-17H,2-15H2,1H3,(H2,28,33)(H,29,32)(H3,26,30,34,36)(H3,27,31,35,37).
What are the key properties of N'-[N'-[3-(2-amino-4-methyl-1,3-thiazol-5-yl)propyl]carbamimidoyl]-N-[N'-[3-(1H-imidazol-5-yl)propyl]carbamimidoyl]decanediamide?
N'-[N'-[3-(2-amino-4-methyl-1,3-thiazol-5-yl)propyl]carbamimidoyl]-N-[N'-[3-(1H-imidazol-5-yl)propyl]carbamimidoyl]decanediamide has a molecular weight of 546.75 g/mol, XLogP of 2.30, 17 rotatable bonds, 6 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N'-[N'-[3-(2-amino-4-methyl-1,3-thiazol-5-yl)propyl]carbamimidoyl]-N-[N'-[3-(1H-imidazol-5-yl)propyl]carbamimidoyl]decanediamide is sourced from PubChem (CID 56954515), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).