tert-butyl 4-(cyanomethyl)-4-[[3-[N'-[2-(cyclopropylmethyl)-1-oxo-3H-1,2-benzothiazol-5-yl]carbamimidoyl]-2-oxo-1H-pyridin-4-yl]amino]piperidine-1-carboxylate

C29H37N7O4S — CID 137288573

IUPACtert-butyl 4-(cyanomethyl)-4-[[3-[N'-[2-(cyclopropylmethyl)-1-oxo-3H-1,2-benzothiazol-5-yl]carbamimidoyl]-2-oxo-1H-pyridin-4-yl]amino]piperidine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CCC(CC#N)(Nc2cc[nH]c(=O)c2/C(N)=N/c2ccc3c(c2)CN(CC2CC2)S3=O)CC1
InChIInChI=1S/C29H37N7O4S/c1-28(2,3)40-27(38)35-14-10-29(9-12-30,11-15-35)34-22-8-13-32-26(37)24(22)25(31)33-21-6-7-23-20(16-21)18-36(41(23)39)17-19-4-5-19/h6-8,13,16,19H,4-5,9-11,14-15,17-18H2,1-3H3,(H2,31,33)(H2,32,34,37)
InChIKeyFPLNIZVFXIMQQW-UHFFFAOYSA-N
MW579.73 g/mol
LogP3.76
Rot. Bonds7

About tert-butyl 4-(cyanomethyl)-4-[[3-[N'-[2-(cyclopropylmethyl)-1-oxo-3H-1,2-benzothiazol-5-yl]carbamimidoyl]-2-oxo-1H-pyridin-4-yl]amino]piperidine-1-carboxylate

tert-butyl 4-(cyanomethyl)-4-[[3-[N'-[2-(cyclopropylmethyl)-1-oxo-3H-1,2-benzothiazol-5-yl]carbamimidoyl]-2-oxo-1H-pyridin-4-yl]amino]piperidine-1-carboxylate (PubChem CID 137288573) has the molecular formula C29H37N7O4S and a molecular weight of 579.73 g/mol. Its IUPAC name is tert-butyl 4-(cyanomethyl)-4-[[3-[N'-[2-(cyclopropylmethyl)-1-oxo-3H-1,2-benzothiazol-5-yl]carbamimidoyl]-2-oxo-1H-pyridin-4-yl]amino]piperidine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 4-(cyanomethyl)-4-[[3-[N'-[2-(cyclopropylmethyl)-1-oxo-3H-1,2-benzothiazol-5-yl]carbamimidoyl]-2-oxo-1H-pyridin-4-yl]amino]piperidine-1-carboxylate
PubChem CID137288573
Molecular FormulaC29H37N7O4S
Molecular Weight579.73 g/mol
Exact Mass579.26
IUPAC Nametert-butyl 4-(cyanomethyl)-4-[[3-[N'-[2-(cyclopropylmethyl)-1-oxo-3H-1,2-benzothiazol-5-yl]carbamimidoyl]-2-oxo-1H-pyridin-4-yl]amino]piperidine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CCC(CC#N)(Nc2cc[nH]c(=O)c2/C(N)=N/c2ccc3c(c2)CN(CC2CC2)S3=O)CC1
InChIInChI=1S/C29H37N7O4S/c1-28(2,3)40-27(38)35-14-10-29(9-12-30,11-15-35)34-22-8-13-32-26(37)24(22)25(31)33-21-6-7-23-20(16-21)18-36(41(23)39)17-19-4-5-19/h6-8,13,16,19H,4-5,9-11,14-15,17-18H2,1-3H3,(H2,31,33)(H2,32,34,37)
InChIKeyFPLNIZVFXIMQQW-UHFFFAOYSA-N
XLogP3.76
TPSA156.91 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms41
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500579.73
LogP ≤ 53.76
H-Bond Donors ≤ 53
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 tert-butyl 4-(cyanomethyl)-4-[[3-[N'-[2-(cyclopropylmethyl)-1-oxo-3H-1,2-benzothiazol-5-yl]carbamimidoyl]-2-oxo-1H-pyridin-4-yl]amino]piperidine-1-carboxylate?
The IUPAC name of tert-butyl 4-(cyanomethyl)-4-[[3-[N'-[2-(cyclopropylmethyl)-1-oxo-3H-1,2-benzothiazol-5-yl]carbamimidoyl]-2-oxo-1H-pyridin-4-yl]amino]piperidine-1-carboxylate (CID 137288573) is tert-butyl 4-(cyanomethyl)-4-[[3-[N'-[2-(cyclopropylmethyl)-1-oxo-3H-1,2-benzothiazol-5-yl]carbamimidoyl]-2-oxo-1H-pyridin-4-yl]amino]piperidine-1-carboxylate.
What is the SMILES notation for tert-butyl 4-(cyanomethyl)-4-[[3-[N'-[2-(cyclopropylmethyl)-1-oxo-3H-1,2-benzothiazol-5-yl]carbamimidoyl]-2-oxo-1H-pyridin-4-yl]amino]piperidine-1-carboxylate?
The canonical SMILES for tert-butyl 4-(cyanomethyl)-4-[[3-[N'-[2-(cyclopropylmethyl)-1-oxo-3H-1,2-benzothiazol-5-yl]carbamimidoyl]-2-oxo-1H-pyridin-4-yl]amino]piperidine-1-carboxylate is CC(C)(C)OC(=O)N1CCC(CC#N)(Nc2cc[nH]c(=O)c2/C(N)=N/c2ccc3c(c2)CN(CC2CC2)S3=O)CC1.
What is the InChIKey of tert-butyl 4-(cyanomethyl)-4-[[3-[N'-[2-(cyclopropylmethyl)-1-oxo-3H-1,2-benzothiazol-5-yl]carbamimidoyl]-2-oxo-1H-pyridin-4-yl]amino]piperidine-1-carboxylate?
The InChIKey is FPLNIZVFXIMQQW-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H37N7O4S/c1-28(2,3)40-27(38)35-14-10-29(9-12-30,11-15-35)34-22-8-13-32-26(37)24(22)25(31)33-21-6-7-23-20(16-21)18-36(41(23)39)17-19-4-5-19/h6-8,13,16,19H,4-5,9-11,14-15,17-18H2,1-3H3,(H2,31,33)(H2,32,34,37).
What are the key properties of tert-butyl 4-(cyanomethyl)-4-[[3-[N'-[2-(cyclopropylmethyl)-1-oxo-3H-1,2-benzothiazol-5-yl]carbamimidoyl]-2-oxo-1H-pyridin-4-yl]amino]piperidine-1-carboxylate?
tert-butyl 4-(cyanomethyl)-4-[[3-[N'-[2-(cyclopropylmethyl)-1-oxo-3H-1,2-benzothiazol-5-yl]carbamimidoyl]-2-oxo-1H-pyridin-4-yl]amino]piperidine-1-carboxylate has a molecular weight of 579.73 g/mol, XLogP of 3.76, 7 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 4-(cyanomethyl)-4-[[3-[N'-[2-(cyclopropylmethyl)-1-oxo-3H-1,2-benzothiazol-5-yl]carbamimidoyl]-2-oxo-1H-pyridin-4-yl]amino]piperidine-1-carboxylate is sourced from PubChem (CID 137288573), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).