N-[2-[4-methyl-1-[3-methyl-5-(1-methyl-2,2-dioxo-3H-2,1-benzothiazol-5-yl)-4-pyridinyl]piperidin-4-yl]ethyl]formamide

C23H30N4O3S — CID 123216395

IUPACN-[2-[4-methyl-1-[3-methyl-5-(1-methyl-2,2-dioxo-3H-2,1-benzothiazol-5-yl)-4-pyridinyl]piperidin-4-yl]ethyl]formamide
SMILESCc1cncc(-c2ccc3c(c2)CS(=O)(=O)N3C)c1N1CCC(C)(CCNC=O)CC1
InChIInChI=1S/C23H30N4O3S/c1-17-13-25-14-20(18-4-5-21-19(12-18)15-31(29,30)26(21)3)22(17)27-10-7-23(2,8-11-27)6-9-24-16-28/h4-5,12-14,16H,6-11,15H2,1-3H3,(H,24,28)
InChIKeyOLPUQPWDEPPOSW-UHFFFAOYSA-N
MW442.59 g/mol
LogP3.08
Rot. Bonds6

About N-[2-[4-methyl-1-[3-methyl-5-(1-methyl-2,2-dioxo-3H-2,1-benzothiazol-5-yl)-4-pyridinyl]piperidin-4-yl]ethyl]formamide

N-[2-[4-methyl-1-[3-methyl-5-(1-methyl-2,2-dioxo-3H-2,1-benzothiazol-5-yl)-4-pyridinyl]piperidin-4-yl]ethyl]formamide (PubChem CID 123216395) has the molecular formula C23H30N4O3S and a molecular weight of 442.59 g/mol. Its IUPAC name is N-[2-[4-methyl-1-[3-methyl-5-(1-methyl-2,2-dioxo-3H-2,1-benzothiazol-5-yl)-4-pyridinyl]piperidin-4-yl]ethyl]formamide.

Molecular Properties

Compound NameN-[2-[4-methyl-1-[3-methyl-5-(1-methyl-2,2-dioxo-3H-2,1-benzothiazol-5-yl)-4-pyridinyl]piperidin-4-yl]ethyl]formamide
PubChem CID123216395
Molecular FormulaC23H30N4O3S
Molecular Weight442.59 g/mol
Exact Mass442.20
IUPAC NameN-[2-[4-methyl-1-[3-methyl-5-(1-methyl-2,2-dioxo-3H-2,1-benzothiazol-5-yl)-4-pyridinyl]piperidin-4-yl]ethyl]formamide
SMILESCc1cncc(-c2ccc3c(c2)CS(=O)(=O)N3C)c1N1CCC(C)(CCNC=O)CC1
InChIInChI=1S/C23H30N4O3S/c1-17-13-25-14-20(18-4-5-21-19(12-18)15-31(29,30)26(21)3)22(17)27-10-7-23(2,8-11-27)6-9-24-16-28/h4-5,12-14,16H,6-11,15H2,1-3H3,(H,24,28)
InChIKeyOLPUQPWDEPPOSW-UHFFFAOYSA-N
XLogP3.08
TPSA82.61 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500442.59
LogP ≤ 53.08
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

8-[3-chloro-5-(1-methyl-2,2-dioxo-3H-2,1-benzothiazol-5-yl)-4-pyridinyl]-2,8-diazaspiro[4.5]decan-1-one
CID 127046538
1-[3-chloro-5-(1-methyl-2,2-dioxo-3H-2,1-benzothiazol-5-yl)-4-pyridinyl]-4-[2-(dimethylamino)ethyl]piperidine-4-carbonitrile;2,2,2-trifluoroacetic acid
CID 127046086
[8-(1-methyl-2,2-dioxo-3H-2,1-benzothiazol-5-yl)-1,6-naphthyridin-2-yl]methanol
CID 118660686
1-methyl-5-[6-(1,3-oxazol-2-yl)isoquinolin-4-yl]-3H-2,1-benzothiazole 2,2-dioxide
CID 118660661
[8-(1-methyl-2,2-dioxo-3H-2,1-benzothiazol-5-yl)-1,6-naphthyridin-2-yl]-piperazin-1-ylmethanone
CID 118665734
8-[3-chloro-5-(2,2-dioxo-1,3-dihydro-2-benzothiophen-5-yl)-4-pyridinyl]-1-oxa-3,8-diazaspiro[4.5]decan-2-one
CID 118408041
3,5-dimethyl-N-(1-methylpiperidin-4-yl)pyridin-4-amine;N-(4-fluoro-3-methylphenyl)formamide
CID 142304522
1-[5-(1-methyl-2,3-dihydroindol-5-yl)-3-pyridinyl]ethanone
CID 82540878
fluoroethane;fluoromethane;formamide;2-methyl-5-(2-methylphenyl)-N-(1-methylpiperidin-4-yl)pyridin-3-amine
CID 145031959
5-[4-[(3S)-3-amino-3-methylpyrrolidin-1-yl]-5-(7-methyl-3H-imidazo[4,5-c]pyridin-2-yl)-3-pyridinyl]-2-fluorobenzonitrile
CID 139392634
8-[3-chloro-5-[3-methanimidoyl-4-(methylamino)phenyl]-4-pyridinyl]-2,2-dimethyl-1,3,8-triazaspiro[4.5]decan-4-one
CID 144930273
N-[4-methyl-3-[4-[5-(4-methylpiperazin-1-yl)-3-pyridinyl]-3,4-dihydropyrazol-2-yl]phenyl]formamide
CID 166921805

Frequently Asked Questions

What is the IUPAC name of N-[2-[4-methyl-1-[3-methyl-5-(1-methyl-2,2-dioxo-3H-2,1-benzothiazol-5-yl)-4-pyridinyl]piperidin-4-yl]ethyl]formamide?
The IUPAC name of N-[2-[4-methyl-1-[3-methyl-5-(1-methyl-2,2-dioxo-3H-2,1-benzothiazol-5-yl)-4-pyridinyl]piperidin-4-yl]ethyl]formamide (CID 123216395) is N-[2-[4-methyl-1-[3-methyl-5-(1-methyl-2,2-dioxo-3H-2,1-benzothiazol-5-yl)-4-pyridinyl]piperidin-4-yl]ethyl]formamide.
What is the SMILES notation for N-[2-[4-methyl-1-[3-methyl-5-(1-methyl-2,2-dioxo-3H-2,1-benzothiazol-5-yl)-4-pyridinyl]piperidin-4-yl]ethyl]formamide?
The canonical SMILES for N-[2-[4-methyl-1-[3-methyl-5-(1-methyl-2,2-dioxo-3H-2,1-benzothiazol-5-yl)-4-pyridinyl]piperidin-4-yl]ethyl]formamide is Cc1cncc(-c2ccc3c(c2)CS(=O)(=O)N3C)c1N1CCC(C)(CCNC=O)CC1.
What is the InChIKey of N-[2-[4-methyl-1-[3-methyl-5-(1-methyl-2,2-dioxo-3H-2,1-benzothiazol-5-yl)-4-pyridinyl]piperidin-4-yl]ethyl]formamide?
The InChIKey is OLPUQPWDEPPOSW-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H30N4O3S/c1-17-13-25-14-20(18-4-5-21-19(12-18)15-31(29,30)26(21)3)22(17)27-10-7-23(2,8-11-27)6-9-24-16-28/h4-5,12-14,16H,6-11,15H2,1-3H3,(H,24,28).
What are the key properties of N-[2-[4-methyl-1-[3-methyl-5-(1-methyl-2,2-dioxo-3H-2,1-benzothiazol-5-yl)-4-pyridinyl]piperidin-4-yl]ethyl]formamide?
N-[2-[4-methyl-1-[3-methyl-5-(1-methyl-2,2-dioxo-3H-2,1-benzothiazol-5-yl)-4-pyridinyl]piperidin-4-yl]ethyl]formamide has a molecular weight of 442.59 g/mol, XLogP of 3.08, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-[4-methyl-1-[3-methyl-5-(1-methyl-2,2-dioxo-3H-2,1-benzothiazol-5-yl)-4-pyridinyl]piperidin-4-yl]ethyl]formamide is sourced from PubChem (CID 123216395), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).