[1-[[4-(1,3-benzothiazol-2-yloxy)phenyl]methyl]piperidin-4-yl]methylcarbamic acid;cyclobutanamine

C25H32N4O3S — CID 69154975

IUPAC[1-[[4-(1,3-benzothiazol-2-yloxy)phenyl]methyl]piperidin-4-yl]methylcarbamic acid;cyclobutanamine
SMILESNC1CCC1.O=C(O)NCC1CCN(Cc2ccc(Oc3nc4ccccc4s3)cc2)CC1
InChIInChI=1S/C21H23N3O3S.C4H9N/c25-20(26)22-13-15-9-11-24(12-10-15)14-16-5-7-17(8-6-16)27-21-23-18-3-1-2-4-19(18)28-21;5-4-2-1-3-4/h1-8,15,22H,9-14H2,(H,25,26);4H,1-3,5H2
InChIKeyPQOKFQZKOHZCOD-UHFFFAOYSA-N
MW468.62 g/mol
LogP5.07
Rot. Bonds6

About [1-[[4-(1,3-benzothiazol-2-yloxy)phenyl]methyl]piperidin-4-yl]methylcarbamic acid;cyclobutanamine

[1-[[4-(1,3-benzothiazol-2-yloxy)phenyl]methyl]piperidin-4-yl]methylcarbamic acid;cyclobutanamine (PubChem CID 69154975) has the molecular formula C25H32N4O3S and a molecular weight of 468.62 g/mol. Its IUPAC name is [1-[[4-(1,3-benzothiazol-2-yloxy)phenyl]methyl]piperidin-4-yl]methylcarbamic acid;cyclobutanamine.

Molecular Properties

Compound Name[1-[[4-(1,3-benzothiazol-2-yloxy)phenyl]methyl]piperidin-4-yl]methylcarbamic acid;cyclobutanamine
PubChem CID69154975
Molecular FormulaC25H32N4O3S
Molecular Weight468.62 g/mol
Exact Mass468.22
IUPAC Name[1-[[4-(1,3-benzothiazol-2-yloxy)phenyl]methyl]piperidin-4-yl]methylcarbamic acid;cyclobutanamine
SMILESNC1CCC1.O=C(O)NCC1CCN(Cc2ccc(Oc3nc4ccccc4s3)cc2)CC1
InChIInChI=1S/C21H23N3O3S.C4H9N/c25-20(26)22-13-15-9-11-24(12-10-15)14-16-5-7-17(8-6-16)27-21-23-18-3-1-2-4-19(18)28-21;5-4-2-1-3-4/h1-8,15,22H,9-14H2,(H,25,26);4H,1-3,5H2
InChIKeyPQOKFQZKOHZCOD-UHFFFAOYSA-N
XLogP5.07
TPSA100.71 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500468.62
LogP ≤ 55.07
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

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Related Compounds

1-[[4-(1,3-benzothiazol-2-yloxy)phenyl]methyl]piperidin-4-amine
CID 11279222
4-[1-[[4-(1,3-benzothiazol-2-yloxy)phenyl]methyl]piperidin-4-yl]butanoic acid
CID 91542676
1-[[4-(1,3-benzothiazol-2-yloxy)phenyl]methyl]piperidine-4-carboxamide;dihydrochloride
CID 69147289
ethyl N-[1-[[4-(1,3-benzothiazol-2-yloxy)phenyl]methyl]piperidin-4-yl]carbamate
CID 59989101
3-[1-[[4-(1,3-benzothiazol-2-yloxy)phenyl]methyl]piperidin-4-yl]-1,1-dimethylurea
CID 59989169
1-[1-[[4-(1,3-benzothiazol-2-yloxy)phenyl]methyl]piperidin-4-yl]-3-ethylthiourea
CID 59989113
1-[5-[[4-(1,3-benzothiazol-2-yloxy)phenyl]methyl]-3,3a,4,6,7,7a-hexahydro-1H-pyrrolo[3,4-c]pyridin-2-yl]ethanone
CID 42599340
2-[4-[2-(4-benzylpiperidin-1-yl)ethoxy]phenoxy]-1,3-benzothiazole
CID 67303541
2-[4-[(4-methylsulfinylpiperazin-1-yl)methyl]phenoxy]-1,3-benzothiazole
CID 142996899
2-[4-[[4-(2,2,2-trifluoroethyl)piperazin-1-yl]methyl]phenoxy]-1,3-benzothiazole
CID 91258771
2-amino-1-[(1R,5S)-3-[[4-(1,3-benzothiazol-2-yloxy)phenyl]methyl]-3,8-diazabicyclo[3.2.1]octan-1-yl]ethanone
CID 91425459
(1S,4S)-5-[[4-(1,3-benzothiazol-2-yloxy)phenyl]methyl]-2,5-diazabicyclo[2.2.1]heptane-2-carboxylic acid
CID 143800746

Frequently Asked Questions

What is the IUPAC name of [1-[[4-(1,3-benzothiazol-2-yloxy)phenyl]methyl]piperidin-4-yl]methylcarbamic acid;cyclobutanamine?
The IUPAC name of [1-[[4-(1,3-benzothiazol-2-yloxy)phenyl]methyl]piperidin-4-yl]methylcarbamic acid;cyclobutanamine (CID 69154975) is [1-[[4-(1,3-benzothiazol-2-yloxy)phenyl]methyl]piperidin-4-yl]methylcarbamic acid;cyclobutanamine.
What is the SMILES notation for [1-[[4-(1,3-benzothiazol-2-yloxy)phenyl]methyl]piperidin-4-yl]methylcarbamic acid;cyclobutanamine?
The canonical SMILES for [1-[[4-(1,3-benzothiazol-2-yloxy)phenyl]methyl]piperidin-4-yl]methylcarbamic acid;cyclobutanamine is NC1CCC1.O=C(O)NCC1CCN(Cc2ccc(Oc3nc4ccccc4s3)cc2)CC1.
What is the InChIKey of [1-[[4-(1,3-benzothiazol-2-yloxy)phenyl]methyl]piperidin-4-yl]methylcarbamic acid;cyclobutanamine?
The InChIKey is PQOKFQZKOHZCOD-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H23N3O3S.C4H9N/c25-20(26)22-13-15-9-11-24(12-10-15)14-16-5-7-17(8-6-16)27-21-23-18-3-1-2-4-19(18)28-21;5-4-2-1-3-4/h1-8,15,22H,9-14H2,(H,25,26);4H,1-3,5H2.
What are the key properties of [1-[[4-(1,3-benzothiazol-2-yloxy)phenyl]methyl]piperidin-4-yl]methylcarbamic acid;cyclobutanamine?
[1-[[4-(1,3-benzothiazol-2-yloxy)phenyl]methyl]piperidin-4-yl]methylcarbamic acid;cyclobutanamine has a molecular weight of 468.62 g/mol, XLogP of 5.07, 6 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [1-[[4-(1,3-benzothiazol-2-yloxy)phenyl]methyl]piperidin-4-yl]methylcarbamic acid;cyclobutanamine is sourced from PubChem (CID 69154975), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).