5-[4-(1,3-benzothiazol-6-ylamino)-6-(2-phenylpropylamino)-1,3,5-triazin-2-yl]-2,5-diazabicyclo[2.2.1]heptane-2-carboximidamide

C25H28N10S — CID 20828254

IUPAC5-[4-(1,3-benzothiazol-6-ylamino)-6-(2-phenylpropylamino)-1,3,5-triazin-2-yl]-2,5-diazabicyclo[2.2.1]heptane-2-carboximidamide
SMILES[H]/N=C(\N)N1CC2CC1CN2c1nc(NCC(C)c2ccccc2)nc(Nc2ccc3ncsc3c2)n1
InChIInChI=1S/C25H28N10S/c1-15(16-5-3-2-4-6-16)11-28-23-31-24(30-17-7-8-20-21(9-17)36-14-29-20)33-25(32-23)35-13-18-10-19(35)12-34(18)22(26)27/h2-9,14-15,18-19H,10-13H2,1H3,(H3,26,27)(H2,28,30,31,32,33)
InChIKeyNCIHCQHXPSIBHB-UHFFFAOYSA-N
MW500.64 g/mol
LogP3.60
Rot. Bonds7

About 5-[4-(1,3-benzothiazol-6-ylamino)-6-(2-phenylpropylamino)-1,3,5-triazin-2-yl]-2,5-diazabicyclo[2.2.1]heptane-2-carboximidamide

5-[4-(1,3-benzothiazol-6-ylamino)-6-(2-phenylpropylamino)-1,3,5-triazin-2-yl]-2,5-diazabicyclo[2.2.1]heptane-2-carboximidamide (PubChem CID 20828254) has the molecular formula C25H28N10S and a molecular weight of 500.64 g/mol. Its IUPAC name is 5-[4-(1,3-benzothiazol-6-ylamino)-6-(2-phenylpropylamino)-1,3,5-triazin-2-yl]-2,5-diazabicyclo[2.2.1]heptane-2-carboximidamide.

Molecular Properties

Compound Name5-[4-(1,3-benzothiazol-6-ylamino)-6-(2-phenylpropylamino)-1,3,5-triazin-2-yl]-2,5-diazabicyclo[2.2.1]heptane-2-carboximidamide
PubChem CID20828254
Molecular FormulaC25H28N10S
Molecular Weight500.64 g/mol
Exact Mass500.22
IUPAC Name5-[4-(1,3-benzothiazol-6-ylamino)-6-(2-phenylpropylamino)-1,3,5-triazin-2-yl]-2,5-diazabicyclo[2.2.1]heptane-2-carboximidamide
SMILES[H]/N=C(\N)N1CC2CC1CN2c1nc(NCC(C)c2ccccc2)nc(Nc2ccc3ncsc3c2)n1
InChIInChI=1S/C25H28N10S/c1-15(16-5-3-2-4-6-16)11-28-23-31-24(30-17-7-8-20-21(9-17)36-14-29-20)33-25(32-23)35-13-18-10-19(35)12-34(18)22(26)27/h2-9,14-15,18-19H,10-13H2,1H3,(H3,26,27)(H2,28,30,31,32,33)
InChIKeyNCIHCQHXPSIBHB-UHFFFAOYSA-N
XLogP3.60
TPSA131.97 Ų
H-Bond Donors4
H-Bond Acceptors9
Rotatable Bonds7
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500500.64
LogP ≤ 53.60
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'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 5-[4-(1,3-benzothiazol-6-ylamino)-6-(2-phenylpropylamino)-1,3,5-triazin-2-yl]-2,5-diazabicyclo[2.2.1]heptane-2-carboximidamide?
The IUPAC name of 5-[4-(1,3-benzothiazol-6-ylamino)-6-(2-phenylpropylamino)-1,3,5-triazin-2-yl]-2,5-diazabicyclo[2.2.1]heptane-2-carboximidamide (CID 20828254) is 5-[4-(1,3-benzothiazol-6-ylamino)-6-(2-phenylpropylamino)-1,3,5-triazin-2-yl]-2,5-diazabicyclo[2.2.1]heptane-2-carboximidamide.
What is the SMILES notation for 5-[4-(1,3-benzothiazol-6-ylamino)-6-(2-phenylpropylamino)-1,3,5-triazin-2-yl]-2,5-diazabicyclo[2.2.1]heptane-2-carboximidamide?
The canonical SMILES for 5-[4-(1,3-benzothiazol-6-ylamino)-6-(2-phenylpropylamino)-1,3,5-triazin-2-yl]-2,5-diazabicyclo[2.2.1]heptane-2-carboximidamide is [H]/N=C(\N)N1CC2CC1CN2c1nc(NCC(C)c2ccccc2)nc(Nc2ccc3ncsc3c2)n1.
What is the InChIKey of 5-[4-(1,3-benzothiazol-6-ylamino)-6-(2-phenylpropylamino)-1,3,5-triazin-2-yl]-2,5-diazabicyclo[2.2.1]heptane-2-carboximidamide?
The InChIKey is NCIHCQHXPSIBHB-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H28N10S/c1-15(16-5-3-2-4-6-16)11-28-23-31-24(30-17-7-8-20-21(9-17)36-14-29-20)33-25(32-23)35-13-18-10-19(35)12-34(18)22(26)27/h2-9,14-15,18-19H,10-13H2,1H3,(H3,26,27)(H2,28,30,31,32,33).
What are the key properties of 5-[4-(1,3-benzothiazol-6-ylamino)-6-(2-phenylpropylamino)-1,3,5-triazin-2-yl]-2,5-diazabicyclo[2.2.1]heptane-2-carboximidamide?
5-[4-(1,3-benzothiazol-6-ylamino)-6-(2-phenylpropylamino)-1,3,5-triazin-2-yl]-2,5-diazabicyclo[2.2.1]heptane-2-carboximidamide has a molecular weight of 500.64 g/mol, XLogP of 3.60, 7 rotatable bonds, 4 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[4-(1,3-benzothiazol-6-ylamino)-6-(2-phenylpropylamino)-1,3,5-triazin-2-yl]-2,5-diazabicyclo[2.2.1]heptane-2-carboximidamide is sourced from PubChem (CID 20828254), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).