3-[5-(difluoromethyl)-1,3,4-thiadiazol-2-yl]-1-[(2,4-dimethyl-1,3-thiazol-5-yl)methyl]-N-(1-methylcyclopropyl)indole-5-sulfonamide

C21H21F2N5O2S3 — CID 168679142

IUPAC3-[5-(difluoromethyl)-1,3,4-thiadiazol-2-yl]-1-[(2,4-dimethyl-1,3-thiazol-5-yl)methyl]-N-(1-methylcyclopropyl)indole-5-sulfonamide
SMILESCc1nc(C)c(Cn2cc(-c3nnc(C(F)F)s3)c3cc(S(=O)(=O)NC4(C)CC4)ccc32)s1
InChIInChI=1S/C21H21F2N5O2S3/c1-11-17(31-12(2)24-11)10-28-9-15(19-25-26-20(32-19)18(22)23)14-8-13(4-5-16(14)28)33(29,30)27-21(3)6-7-21/h4-5,8-9,18,27H,6-7,10H2,1-3H3
InChIKeyKZHUUVMZHDUJHG-UHFFFAOYSA-N
MW509.63 g/mol
LogP5.05
Rot. Bonds7

About 3-[5-(difluoromethyl)-1,3,4-thiadiazol-2-yl]-1-[(2,4-dimethyl-1,3-thiazol-5-yl)methyl]-N-(1-methylcyclopropyl)indole-5-sulfonamide

3-[5-(difluoromethyl)-1,3,4-thiadiazol-2-yl]-1-[(2,4-dimethyl-1,3-thiazol-5-yl)methyl]-N-(1-methylcyclopropyl)indole-5-sulfonamide (PubChem CID 168679142) has the molecular formula C21H21F2N5O2S3 and a molecular weight of 509.63 g/mol. Its IUPAC name is 3-[5-(difluoromethyl)-1,3,4-thiadiazol-2-yl]-1-[(2,4-dimethyl-1,3-thiazol-5-yl)methyl]-N-(1-methylcyclopropyl)indole-5-sulfonamide.

Molecular Properties

Compound Name3-[5-(difluoromethyl)-1,3,4-thiadiazol-2-yl]-1-[(2,4-dimethyl-1,3-thiazol-5-yl)methyl]-N-(1-methylcyclopropyl)indole-5-sulfonamide
PubChem CID168679142
Molecular FormulaC21H21F2N5O2S3
Molecular Weight509.63 g/mol
Exact Mass509.08
IUPAC Name3-[5-(difluoromethyl)-1,3,4-thiadiazol-2-yl]-1-[(2,4-dimethyl-1,3-thiazol-5-yl)methyl]-N-(1-methylcyclopropyl)indole-5-sulfonamide
SMILESCc1nc(C)c(Cn2cc(-c3nnc(C(F)F)s3)c3cc(S(=O)(=O)NC4(C)CC4)ccc32)s1
InChIInChI=1S/C21H21F2N5O2S3/c1-11-17(31-12(2)24-11)10-28-9-15(19-25-26-20(32-19)18(22)23)14-8-13(4-5-16(14)28)33(29,30)27-21(3)6-7-21/h4-5,8-9,18,27H,6-7,10H2,1-3H3
InChIKeyKZHUUVMZHDUJHG-UHFFFAOYSA-N
XLogP5.05
TPSA89.77 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms33
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500509.63
LogP ≤ 55.05
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of 3-[5-(difluoromethyl)-1,3,4-thiadiazol-2-yl]-1-[(2,4-dimethyl-1,3-thiazol-5-yl)methyl]-N-(1-methylcyclopropyl)indole-5-sulfonamide?
The IUPAC name of 3-[5-(difluoromethyl)-1,3,4-thiadiazol-2-yl]-1-[(2,4-dimethyl-1,3-thiazol-5-yl)methyl]-N-(1-methylcyclopropyl)indole-5-sulfonamide (CID 168679142) is 3-[5-(difluoromethyl)-1,3,4-thiadiazol-2-yl]-1-[(2,4-dimethyl-1,3-thiazol-5-yl)methyl]-N-(1-methylcyclopropyl)indole-5-sulfonamide.
What is the SMILES notation for 3-[5-(difluoromethyl)-1,3,4-thiadiazol-2-yl]-1-[(2,4-dimethyl-1,3-thiazol-5-yl)methyl]-N-(1-methylcyclopropyl)indole-5-sulfonamide?
The canonical SMILES for 3-[5-(difluoromethyl)-1,3,4-thiadiazol-2-yl]-1-[(2,4-dimethyl-1,3-thiazol-5-yl)methyl]-N-(1-methylcyclopropyl)indole-5-sulfonamide is Cc1nc(C)c(Cn2cc(-c3nnc(C(F)F)s3)c3cc(S(=O)(=O)NC4(C)CC4)ccc32)s1.
What is the InChIKey of 3-[5-(difluoromethyl)-1,3,4-thiadiazol-2-yl]-1-[(2,4-dimethyl-1,3-thiazol-5-yl)methyl]-N-(1-methylcyclopropyl)indole-5-sulfonamide?
The InChIKey is KZHUUVMZHDUJHG-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H21F2N5O2S3/c1-11-17(31-12(2)24-11)10-28-9-15(19-25-26-20(32-19)18(22)23)14-8-13(4-5-16(14)28)33(29,30)27-21(3)6-7-21/h4-5,8-9,18,27H,6-7,10H2,1-3H3.
What are the key properties of 3-[5-(difluoromethyl)-1,3,4-thiadiazol-2-yl]-1-[(2,4-dimethyl-1,3-thiazol-5-yl)methyl]-N-(1-methylcyclopropyl)indole-5-sulfonamide?
3-[5-(difluoromethyl)-1,3,4-thiadiazol-2-yl]-1-[(2,4-dimethyl-1,3-thiazol-5-yl)methyl]-N-(1-methylcyclopropyl)indole-5-sulfonamide has a molecular weight of 509.63 g/mol, XLogP of 5.05, 7 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[5-(difluoromethyl)-1,3,4-thiadiazol-2-yl]-1-[(2,4-dimethyl-1,3-thiazol-5-yl)methyl]-N-(1-methylcyclopropyl)indole-5-sulfonamide is sourced from PubChem (CID 168679142), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).