N-[[(2R)-1-[4-(but-3-enylamino)-6-[(2-thiophen-2-yl-1,3-thiazol-4-yl)methylamino]-1,3,5-triazin-2-yl]pyrrolidin-2-yl]methyl]naphthalene-2-sulfonamide

C30H32N8O2S3 — CID 66560022

IUPACN-[[(2R)-1-[4-(but-3-enylamino)-6-[(2-thiophen-2-yl-1,3-thiazol-4-yl)methylamino]-1,3,5-triazin-2-yl]pyrrolidin-2-yl]methyl]naphthalene-2-sulfonamide
SMILESC=CCCNc1nc(NCc2csc(-c3cccs3)n2)nc(N2CCC[C@@H]2CNS(=O)(=O)c2ccc3ccccc3c2)n1
InChIInChI=1S/C30H32N8O2S3/c1-2-3-14-31-28-35-29(32-18-23-20-42-27(34-23)26-11-7-16-41-26)37-30(36-28)38-15-6-10-24(38)19-33-43(39,40)25-13-12-21-8-4-5-9-22(21)17-25/h2,4-5,7-9,11-13,16-17,20,24,33H,1,3,6,10,14-15,18-19H2,(H2,31,32,35,36,37)/t24-/m1/s1
InChIKeyMZFVSYXTBIQFNO-XMMPIXPASA-N
MW632.84 g/mol
LogP5.76
Rot. Bonds13

About N-[[(2R)-1-[4-(but-3-enylamino)-6-[(2-thiophen-2-yl-1,3-thiazol-4-yl)methylamino]-1,3,5-triazin-2-yl]pyrrolidin-2-yl]methyl]naphthalene-2-sulfonamide

N-[[(2R)-1-[4-(but-3-enylamino)-6-[(2-thiophen-2-yl-1,3-thiazol-4-yl)methylamino]-1,3,5-triazin-2-yl]pyrrolidin-2-yl]methyl]naphthalene-2-sulfonamide (PubChem CID 66560022) has the molecular formula C30H32N8O2S3 and a molecular weight of 632.84 g/mol. Its IUPAC name is N-[[(2R)-1-[4-(but-3-enylamino)-6-[(2-thiophen-2-yl-1,3-thiazol-4-yl)methylamino]-1,3,5-triazin-2-yl]pyrrolidin-2-yl]methyl]naphthalene-2-sulfonamide.

Molecular Properties

Compound NameN-[[(2R)-1-[4-(but-3-enylamino)-6-[(2-thiophen-2-yl-1,3-thiazol-4-yl)methylamino]-1,3,5-triazin-2-yl]pyrrolidin-2-yl]methyl]naphthalene-2-sulfonamide
PubChem CID66560022
Molecular FormulaC30H32N8O2S3
Molecular Weight632.84 g/mol
Exact Mass632.18
IUPAC NameN-[[(2R)-1-[4-(but-3-enylamino)-6-[(2-thiophen-2-yl-1,3-thiazol-4-yl)methylamino]-1,3,5-triazin-2-yl]pyrrolidin-2-yl]methyl]naphthalene-2-sulfonamide
SMILESC=CCCNc1nc(NCc2csc(-c3cccs3)n2)nc(N2CCC[C@@H]2CNS(=O)(=O)c2ccc3ccccc3c2)n1
InChIInChI=1S/C30H32N8O2S3/c1-2-3-14-31-28-35-29(32-18-23-20-42-27(34-23)26-11-7-16-41-26)37-30(36-28)38-15-6-10-24(38)19-33-43(39,40)25-13-12-21-8-4-5-9-22(21)17-25/h2,4-5,7-9,11-13,16-17,20,24,33H,1,3,6,10,14-15,18-19H2,(H2,31,32,35,36,37)/t24-/m1/s1
InChIKeyMZFVSYXTBIQFNO-XMMPIXPASA-N
XLogP5.76
TPSA125.03 Ų
H-Bond Donors3
H-Bond Acceptors11
Rotatable Bonds13
Heavy Atoms43
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500632.84
LogP ≤ 55.76
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1011

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of N-[[(2R)-1-[4-(but-3-enylamino)-6-[(2-thiophen-2-yl-1,3-thiazol-4-yl)methylamino]-1,3,5-triazin-2-yl]pyrrolidin-2-yl]methyl]naphthalene-2-sulfonamide?
The IUPAC name of N-[[(2R)-1-[4-(but-3-enylamino)-6-[(2-thiophen-2-yl-1,3-thiazol-4-yl)methylamino]-1,3,5-triazin-2-yl]pyrrolidin-2-yl]methyl]naphthalene-2-sulfonamide (CID 66560022) is N-[[(2R)-1-[4-(but-3-enylamino)-6-[(2-thiophen-2-yl-1,3-thiazol-4-yl)methylamino]-1,3,5-triazin-2-yl]pyrrolidin-2-yl]methyl]naphthalene-2-sulfonamide.
What is the SMILES notation for N-[[(2R)-1-[4-(but-3-enylamino)-6-[(2-thiophen-2-yl-1,3-thiazol-4-yl)methylamino]-1,3,5-triazin-2-yl]pyrrolidin-2-yl]methyl]naphthalene-2-sulfonamide?
The canonical SMILES for N-[[(2R)-1-[4-(but-3-enylamino)-6-[(2-thiophen-2-yl-1,3-thiazol-4-yl)methylamino]-1,3,5-triazin-2-yl]pyrrolidin-2-yl]methyl]naphthalene-2-sulfonamide is C=CCCNc1nc(NCc2csc(-c3cccs3)n2)nc(N2CCC[C@@H]2CNS(=O)(=O)c2ccc3ccccc3c2)n1.
What is the InChIKey of N-[[(2R)-1-[4-(but-3-enylamino)-6-[(2-thiophen-2-yl-1,3-thiazol-4-yl)methylamino]-1,3,5-triazin-2-yl]pyrrolidin-2-yl]methyl]naphthalene-2-sulfonamide?
The InChIKey is MZFVSYXTBIQFNO-XMMPIXPASA-N. The full InChI is InChI=1S/C30H32N8O2S3/c1-2-3-14-31-28-35-29(32-18-23-20-42-27(34-23)26-11-7-16-41-26)37-30(36-28)38-15-6-10-24(38)19-33-43(39,40)25-13-12-21-8-4-5-9-22(21)17-25/h2,4-5,7-9,11-13,16-17,20,24,33H,1,3,6,10,14-15,18-19H2,(H2,31,32,35,36,37)/t24-/m1/s1.
What are the key properties of N-[[(2R)-1-[4-(but-3-enylamino)-6-[(2-thiophen-2-yl-1,3-thiazol-4-yl)methylamino]-1,3,5-triazin-2-yl]pyrrolidin-2-yl]methyl]naphthalene-2-sulfonamide?
N-[[(2R)-1-[4-(but-3-enylamino)-6-[(2-thiophen-2-yl-1,3-thiazol-4-yl)methylamino]-1,3,5-triazin-2-yl]pyrrolidin-2-yl]methyl]naphthalene-2-sulfonamide has a molecular weight of 632.84 g/mol, XLogP of 5.76, 13 rotatable bonds, 3 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[(2R)-1-[4-(but-3-enylamino)-6-[(2-thiophen-2-yl-1,3-thiazol-4-yl)methylamino]-1,3,5-triazin-2-yl]pyrrolidin-2-yl]methyl]naphthalene-2-sulfonamide is sourced from PubChem (CID 66560022), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).