N-[6-(5-chloro-1,3-benzothiazol-2-yl)spiro[3.3]heptan-2-yl]-2-(methanesulfonamido)pyridine-4-carboxamide

C21H21ClN4O3S2 — CID 175922324

IUPACN-[6-(5-chloro-1,3-benzothiazol-2-yl)spiro[3.3]heptan-2-yl]-2-(methanesulfonamido)pyridine-4-carboxamide
SMILESCS(=O)(=O)Nc1cc(C(=O)NC2CC3(C2)CC(c2nc4cc(Cl)ccc4s2)C3)ccn1
InChIInChI=1S/C21H21ClN4O3S2/c1-31(28,29)26-18-6-12(4-5-23-18)19(27)24-15-10-21(11-15)8-13(9-21)20-25-16-7-14(22)2-3-17(16)30-20/h2-7,13,15H,8-11H2,1H3,(H,23,26)(H,24,27)
InChIKeyVXJOZZZAVZECQH-UHFFFAOYSA-N
MW477.01 g/mol
LogP4.17
Rot. Bonds5

About N-[6-(5-chloro-1,3-benzothiazol-2-yl)spiro[3.3]heptan-2-yl]-2-(methanesulfonamido)pyridine-4-carboxamide

N-[6-(5-chloro-1,3-benzothiazol-2-yl)spiro[3.3]heptan-2-yl]-2-(methanesulfonamido)pyridine-4-carboxamide (PubChem CID 175922324) has the molecular formula C21H21ClN4O3S2 and a molecular weight of 477.01 g/mol. Its IUPAC name is N-[6-(5-chloro-1,3-benzothiazol-2-yl)spiro[3.3]heptan-2-yl]-2-(methanesulfonamido)pyridine-4-carboxamide.

Molecular Properties

Compound NameN-[6-(5-chloro-1,3-benzothiazol-2-yl)spiro[3.3]heptan-2-yl]-2-(methanesulfonamido)pyridine-4-carboxamide
PubChem CID175922324
Molecular FormulaC21H21ClN4O3S2
Molecular Weight477.01 g/mol
Exact Mass476.07
IUPAC NameN-[6-(5-chloro-1,3-benzothiazol-2-yl)spiro[3.3]heptan-2-yl]-2-(methanesulfonamido)pyridine-4-carboxamide
SMILESCS(=O)(=O)Nc1cc(C(=O)NC2CC3(C2)CC(c2nc4cc(Cl)ccc4s2)C3)ccn1
InChIInChI=1S/C21H21ClN4O3S2/c1-31(28,29)26-18-6-12(4-5-23-18)19(27)24-15-10-21(11-15)8-13(9-21)20-25-16-7-14(22)2-3-17(16)30-20/h2-7,13,15H,8-11H2,1H3,(H,23,26)(H,24,27)
InChIKeyVXJOZZZAVZECQH-UHFFFAOYSA-N
XLogP4.17
TPSA101.05 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500477.01
LogP ≤ 54.17
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Related Compounds

N-[6-(5-chloro-1,3-benzothiazol-2-yl)spiro[3.3]heptan-2-yl]-2-(methylsulfonimidoyl)pyridine-4-carboxamide
CID 168664505
2-[cyclopropyl(methyl)amino]-N-[6-(5-methyl-1,3-benzothiazol-2-yl)spiro[3.3]heptan-2-yl]pyridine-4-carboxamide
CID 170294242
N-[6-(5-methyl-1,3-benzothiazol-2-yl)spiro[3.3]heptan-2-yl]-2-piperidin-1-ylpyridine-4-carboxamide
CID 170294260
2-[carbamoyl(methyl)amino]-N-[6-(5-methyl-1,3-benzothiazol-2-yl)spiro[3.3]heptan-2-yl]pyridine-4-carboxamide
CID 170294108
N-[6-(5-chloro-1,3-benzothiazol-2-yl)spiro[3.3]heptan-2-yl]-5-(3,3-difluoroazetidin-1-yl)sulfonylfuran-2-carboxamide
CID 166178058
N-[6-(5-methyl-1,3-benzothiazol-2-yl)spiro[3.3]heptan-2-yl]-3-(trifluoromethyl)benzamide
CID 170294053
methyl 4-[[6-(5-chloro-1,3-benzoxazol-2-yl)spiro[3.3]heptan-2-yl]carbamoyl]pyridine-2-carboxylate
CID 163378961
N-[6-(6-chloro-[1,3]oxazolo[5,4-b]pyridin-2-yl)spiro[3.3]heptan-2-yl]-2-methylsulfonylpyridine-4-carboxamide
CID 163378925
3-[2-(5-chloro-1,3-benzothiazol-2-yl)spiro[3.3]heptan-6-yl]-2-cyclopropylsulfonylpyridine-4-carboxamide
CID 175922322
5-(azetidin-1-ylsulfonyl)-N-[6-(5-methyl-1,3-benzothiazol-2-yl)spiro[3.3]heptan-2-yl]furan-2-carboxamide
CID 170294145
3-[2-(5-chloro-1,3-benzothiazol-2-yl)spiro[3.3]heptan-6-yl]-5-(2-methylsulfonylpropan-2-yl)furan-2-carboxamide
CID 175748580
methyl 6-[[4-(5-chloro-1,3-benzothiazol-2-yl)cyclohexyl]carbamoyl]pyrimidine-4-carboxylate
CID 167090732

Frequently Asked Questions

What is the IUPAC name of N-[6-(5-chloro-1,3-benzothiazol-2-yl)spiro[3.3]heptan-2-yl]-2-(methanesulfonamido)pyridine-4-carboxamide?
The IUPAC name of N-[6-(5-chloro-1,3-benzothiazol-2-yl)spiro[3.3]heptan-2-yl]-2-(methanesulfonamido)pyridine-4-carboxamide (CID 175922324) is N-[6-(5-chloro-1,3-benzothiazol-2-yl)spiro[3.3]heptan-2-yl]-2-(methanesulfonamido)pyridine-4-carboxamide.
What is the SMILES notation for N-[6-(5-chloro-1,3-benzothiazol-2-yl)spiro[3.3]heptan-2-yl]-2-(methanesulfonamido)pyridine-4-carboxamide?
The canonical SMILES for N-[6-(5-chloro-1,3-benzothiazol-2-yl)spiro[3.3]heptan-2-yl]-2-(methanesulfonamido)pyridine-4-carboxamide is CS(=O)(=O)Nc1cc(C(=O)NC2CC3(C2)CC(c2nc4cc(Cl)ccc4s2)C3)ccn1.
What is the InChIKey of N-[6-(5-chloro-1,3-benzothiazol-2-yl)spiro[3.3]heptan-2-yl]-2-(methanesulfonamido)pyridine-4-carboxamide?
The InChIKey is VXJOZZZAVZECQH-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H21ClN4O3S2/c1-31(28,29)26-18-6-12(4-5-23-18)19(27)24-15-10-21(11-15)8-13(9-21)20-25-16-7-14(22)2-3-17(16)30-20/h2-7,13,15H,8-11H2,1H3,(H,23,26)(H,24,27).
What are the key properties of N-[6-(5-chloro-1,3-benzothiazol-2-yl)spiro[3.3]heptan-2-yl]-2-(methanesulfonamido)pyridine-4-carboxamide?
N-[6-(5-chloro-1,3-benzothiazol-2-yl)spiro[3.3]heptan-2-yl]-2-(methanesulfonamido)pyridine-4-carboxamide has a molecular weight of 477.01 g/mol, XLogP of 4.17, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[6-(5-chloro-1,3-benzothiazol-2-yl)spiro[3.3]heptan-2-yl]-2-(methanesulfonamido)pyridine-4-carboxamide is sourced from PubChem (CID 175922324), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).