[amino-[4-[[4-(cyanomethyl)-1-methoxycarbonylpiperidin-4-yl]amino]-2-oxo-1H-pyridin-3-yl]methylidene]-(2-tert-butyl-1,1-dioxo-3H-1,2-benzothiazol-5-yl)azanium

C26H34N7O5S+ — CID 144712863

IUPAC[amino-[4-[[4-(cyanomethyl)-1-methoxycarbonylpiperidin-4-yl]amino]-2-oxo-1H-pyridin-3-yl]methylidene]-(2-tert-butyl-1,1-dioxo-3H-1,2-benzothiazol-5-yl)azanium
SMILESCOC(=O)N1CCC(CC#N)(Nc2cc[nH]c(=O)c2/C(N)=[NH+]/c2ccc3c(c2)CN(C(C)(C)C)S3(=O)=O)CC1
InChIInChI=1S/C26H33N7O5S/c1-25(2,3)33-16-17-15-18(5-6-20(17)39(33,36)37)30-22(28)21-19(7-12-29-23(21)34)31-26(8-11-27)9-13-32(14-10-26)24(35)38-4/h5-7,12,15H,8-10,13-14,16H2,1-4H3,(H2,28,30)(H2,29,31,34)/p+1
InChIKeyQOIBKJGJYRGIOW-UHFFFAOYSA-O
MW556.67 g/mol
LogP0.72
Rot. Bonds5

About [amino-[4-[[4-(cyanomethyl)-1-methoxycarbonylpiperidin-4-yl]amino]-2-oxo-1H-pyridin-3-yl]methylidene]-(2-tert-butyl-1,1-dioxo-3H-1,2-benzothiazol-5-yl)azanium

[amino-[4-[[4-(cyanomethyl)-1-methoxycarbonylpiperidin-4-yl]amino]-2-oxo-1H-pyridin-3-yl]methylidene]-(2-tert-butyl-1,1-dioxo-3H-1,2-benzothiazol-5-yl)azanium (PubChem CID 144712863) has the molecular formula C26H34N7O5S+ and a molecular weight of 556.67 g/mol. Its IUPAC name is [amino-[4-[[4-(cyanomethyl)-1-methoxycarbonylpiperidin-4-yl]amino]-2-oxo-1H-pyridin-3-yl]methylidene]-(2-tert-butyl-1,1-dioxo-3H-1,2-benzothiazol-5-yl)azanium.

Molecular Properties

Compound Name[amino-[4-[[4-(cyanomethyl)-1-methoxycarbonylpiperidin-4-yl]amino]-2-oxo-1H-pyridin-3-yl]methylidene]-(2-tert-butyl-1,1-dioxo-3H-1,2-benzothiazol-5-yl)azanium
PubChem CID144712863
Molecular FormulaC26H34N7O5S+
Molecular Weight556.67 g/mol
Exact Mass556.23
IUPAC Name[amino-[4-[[4-(cyanomethyl)-1-methoxycarbonylpiperidin-4-yl]amino]-2-oxo-1H-pyridin-3-yl]methylidene]-(2-tert-butyl-1,1-dioxo-3H-1,2-benzothiazol-5-yl)azanium
SMILESCOC(=O)N1CCC(CC#N)(Nc2cc[nH]c(=O)c2/C(N)=[NH+]/c2ccc3c(c2)CN(C(C)(C)C)S3(=O)=O)CC1
InChIInChI=1S/C26H33N7O5S/c1-25(2,3)33-16-17-15-18(5-6-20(17)39(33,36)37)30-22(28)21-19(7-12-29-23(21)34)31-26(8-11-27)9-13-32(14-10-26)24(35)38-4/h5-7,12,15H,8-10,13-14,16H2,1-4H3,(H2,28,30)(H2,29,31,34)/p+1
InChIKeyQOIBKJGJYRGIOW-UHFFFAOYSA-O
XLogP0.72
TPSA175.59 Ų
H-Bond Donors4
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms39
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500556.67
LogP ≤ 50.72
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of [amino-[4-[[4-(cyanomethyl)-1-methoxycarbonylpiperidin-4-yl]amino]-2-oxo-1H-pyridin-3-yl]methylidene]-(2-tert-butyl-1,1-dioxo-3H-1,2-benzothiazol-5-yl)azanium?
The IUPAC name of [amino-[4-[[4-(cyanomethyl)-1-methoxycarbonylpiperidin-4-yl]amino]-2-oxo-1H-pyridin-3-yl]methylidene]-(2-tert-butyl-1,1-dioxo-3H-1,2-benzothiazol-5-yl)azanium (CID 144712863) is [amino-[4-[[4-(cyanomethyl)-1-methoxycarbonylpiperidin-4-yl]amino]-2-oxo-1H-pyridin-3-yl]methylidene]-(2-tert-butyl-1,1-dioxo-3H-1,2-benzothiazol-5-yl)azanium.
What is the SMILES notation for [amino-[4-[[4-(cyanomethyl)-1-methoxycarbonylpiperidin-4-yl]amino]-2-oxo-1H-pyridin-3-yl]methylidene]-(2-tert-butyl-1,1-dioxo-3H-1,2-benzothiazol-5-yl)azanium?
The canonical SMILES for [amino-[4-[[4-(cyanomethyl)-1-methoxycarbonylpiperidin-4-yl]amino]-2-oxo-1H-pyridin-3-yl]methylidene]-(2-tert-butyl-1,1-dioxo-3H-1,2-benzothiazol-5-yl)azanium is COC(=O)N1CCC(CC#N)(Nc2cc[nH]c(=O)c2/C(N)=[NH+]/c2ccc3c(c2)CN(C(C)(C)C)S3(=O)=O)CC1.
What is the InChIKey of [amino-[4-[[4-(cyanomethyl)-1-methoxycarbonylpiperidin-4-yl]amino]-2-oxo-1H-pyridin-3-yl]methylidene]-(2-tert-butyl-1,1-dioxo-3H-1,2-benzothiazol-5-yl)azanium?
The InChIKey is QOIBKJGJYRGIOW-UHFFFAOYSA-O. The full InChI is InChI=1S/C26H33N7O5S/c1-25(2,3)33-16-17-15-18(5-6-20(17)39(33,36)37)30-22(28)21-19(7-12-29-23(21)34)31-26(8-11-27)9-13-32(14-10-26)24(35)38-4/h5-7,12,15H,8-10,13-14,16H2,1-4H3,(H2,28,30)(H2,29,31,34)/p+1.
What are the key properties of [amino-[4-[[4-(cyanomethyl)-1-methoxycarbonylpiperidin-4-yl]amino]-2-oxo-1H-pyridin-3-yl]methylidene]-(2-tert-butyl-1,1-dioxo-3H-1,2-benzothiazol-5-yl)azanium?
[amino-[4-[[4-(cyanomethyl)-1-methoxycarbonylpiperidin-4-yl]amino]-2-oxo-1H-pyridin-3-yl]methylidene]-(2-tert-butyl-1,1-dioxo-3H-1,2-benzothiazol-5-yl)azanium has a molecular weight of 556.67 g/mol, XLogP of 0.72, 5 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [amino-[4-[[4-(cyanomethyl)-1-methoxycarbonylpiperidin-4-yl]amino]-2-oxo-1H-pyridin-3-yl]methylidene]-(2-tert-butyl-1,1-dioxo-3H-1,2-benzothiazol-5-yl)azanium is sourced from PubChem (CID 144712863), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).