N-(6-pyrrolidin-1-ylsulfonyl-1,3-benzothiazol-2-yl)adamantane-1-carboxamide

C22H27N3O3S2 — CID 3530771

IUPACN-(6-pyrrolidin-1-ylsulfonyl-1,3-benzothiazol-2-yl)adamantane-1-carboxamide
SMILESO=C(Nc1nc2ccc(S(=O)(=O)N3CCCC3)cc2s1)C12CC3CC(CC(C3)C1)C2
InChIInChI=1S/C22H27N3O3S2/c26-20(22-11-14-7-15(12-22)9-16(8-14)13-22)24-21-23-18-4-3-17(10-19(18)29-21)30(27,28)25-5-1-2-6-25/h3-4,10,14-16H,1-2,5-9,11-13H2,(H,23,24,26)
InChIKeyXMECYFOYYWDVGT-UHFFFAOYSA-N
MW445.61 g/mol
LogP4.24
Rot. Bonds4

About N-(6-pyrrolidin-1-ylsulfonyl-1,3-benzothiazol-2-yl)adamantane-1-carboxamide

N-(6-pyrrolidin-1-ylsulfonyl-1,3-benzothiazol-2-yl)adamantane-1-carboxamide (PubChem CID 3530771) has the molecular formula C22H27N3O3S2 and a molecular weight of 445.61 g/mol. Its IUPAC name is N-(6-pyrrolidin-1-ylsulfonyl-1,3-benzothiazol-2-yl)adamantane-1-carboxamide.

Molecular Properties

Compound NameN-(6-pyrrolidin-1-ylsulfonyl-1,3-benzothiazol-2-yl)adamantane-1-carboxamide
PubChem CID3530771
Molecular FormulaC22H27N3O3S2
Molecular Weight445.61 g/mol
Exact Mass445.15
IUPAC NameN-(6-pyrrolidin-1-ylsulfonyl-1,3-benzothiazol-2-yl)adamantane-1-carboxamide
SMILESO=C(Nc1nc2ccc(S(=O)(=O)N3CCCC3)cc2s1)C12CC3CC(CC(C3)C1)C2
InChIInChI=1S/C22H27N3O3S2/c26-20(22-11-14-7-15(12-22)9-16(8-14)13-22)24-21-23-18-4-3-17(10-19(18)29-21)30(27,28)25-5-1-2-6-25/h3-4,10,14-16H,1-2,5-9,11-13H2,(H,23,24,26)
InChIKeyXMECYFOYYWDVGT-UHFFFAOYSA-N
XLogP4.24
TPSA79.37 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500445.61
LogP ≤ 54.24
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

cis-(1R,2S)-2-methyl-N-(6-pyrrolidin-1-ylsulfonyl-1,3-benzothiazol-2-yl)cyclopropane-1-carboxamide
CID 52500457
2-methyl-N-(6-pyrrolidin-1-ylsulfonyl-1,3-benzothiazol-2-yl)propanamide
CID 4295098
N-[6-(piperidine-1-carbonyl)-1,3-benzothiazol-2-yl]adamantane-1-carboxamide
CID 3147233
2-bromo-N-(6-piperidin-1-ylsulfonyl-1,3-benzothiazol-2-yl)acetamide
CID 4112345
2-(4-fluorophenyl)-N-(6-piperidin-1-ylsulfonyl-1,3-benzothiazol-2-yl)acetamide
CID 4047016
4-iodo-N-(6-piperidin-1-ylsulfonyl-1,3-benzothiazol-2-yl)benzamide
CID 4572291
N-(6-morpholin-4-ylsulfonyl-1,3-benzothiazol-2-yl)cyclopentanecarboxamide
CID 4219162
4-(bromomethyl)-N-(6-piperidin-1-ylsulfonyl-1,3-benzothiazol-2-yl)benzamide
CID 3345970
N-(6-piperidin-1-ylsulfonyl-1,3-benzothiazol-2-yl)thiophene-2-carboxamide
CID 4139191
N-(6-piperidin-1-ylsulfonyl-1,3-benzothiazol-2-yl)pyridine-3-carboxamide
CID 1265057
3,4-dimethyl-N-(6-piperidin-1-ylsulfonyl-1,3-benzothiazol-2-yl)benzamide
CID 4245592
3-methyl-N-(6-piperidin-1-ylsulfonyl-1,3-benzothiazol-2-yl)benzamide
CID 3671432

Frequently Asked Questions

What is the IUPAC name of N-(6-pyrrolidin-1-ylsulfonyl-1,3-benzothiazol-2-yl)adamantane-1-carboxamide?
The IUPAC name of N-(6-pyrrolidin-1-ylsulfonyl-1,3-benzothiazol-2-yl)adamantane-1-carboxamide (CID 3530771) is N-(6-pyrrolidin-1-ylsulfonyl-1,3-benzothiazol-2-yl)adamantane-1-carboxamide.
What is the SMILES notation for N-(6-pyrrolidin-1-ylsulfonyl-1,3-benzothiazol-2-yl)adamantane-1-carboxamide?
The canonical SMILES for N-(6-pyrrolidin-1-ylsulfonyl-1,3-benzothiazol-2-yl)adamantane-1-carboxamide is O=C(Nc1nc2ccc(S(=O)(=O)N3CCCC3)cc2s1)C12CC3CC(CC(C3)C1)C2.
What is the InChIKey of N-(6-pyrrolidin-1-ylsulfonyl-1,3-benzothiazol-2-yl)adamantane-1-carboxamide?
The InChIKey is XMECYFOYYWDVGT-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H27N3O3S2/c26-20(22-11-14-7-15(12-22)9-16(8-14)13-22)24-21-23-18-4-3-17(10-19(18)29-21)30(27,28)25-5-1-2-6-25/h3-4,10,14-16H,1-2,5-9,11-13H2,(H,23,24,26).
What are the key properties of N-(6-pyrrolidin-1-ylsulfonyl-1,3-benzothiazol-2-yl)adamantane-1-carboxamide?
N-(6-pyrrolidin-1-ylsulfonyl-1,3-benzothiazol-2-yl)adamantane-1-carboxamide has a molecular weight of 445.61 g/mol, XLogP of 4.24, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-(6-pyrrolidin-1-ylsulfonyl-1,3-benzothiazol-2-yl)adamantane-1-carboxamide is sourced from PubChem (CID 3530771), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).