carbamimidoyl-[4-(piperidine-1-carbonyl)-4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl]carbamic acid

C15H21N5O3S — CID 91556517

IUPACcarbamimidoyl-[4-(piperidine-1-carbonyl)-4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl]carbamic acid
SMILES[H]/N=C(\N)N(C(=O)O)c1nc2c(s1)CCCC2C(=O)N1CCCCC1
InChIInChI=1S/C15H21N5O3S/c16-13(17)20(15(22)23)14-18-11-9(5-4-6-10(11)24-14)12(21)19-7-2-1-3-8-19/h9H,1-8H2,(H3,16,17)(H,22,23)
InChIKeyRUBRJGSAAPXOET-UHFFFAOYSA-N
MW351.43 g/mol
LogP1.95
Rot. Bonds2

About carbamimidoyl-[4-(piperidine-1-carbonyl)-4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl]carbamic acid

carbamimidoyl-[4-(piperidine-1-carbonyl)-4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl]carbamic acid (PubChem CID 91556517) has the molecular formula C15H21N5O3S and a molecular weight of 351.43 g/mol. Its IUPAC name is carbamimidoyl-[4-(piperidine-1-carbonyl)-4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl]carbamic acid.

Molecular Properties

Compound Namecarbamimidoyl-[4-(piperidine-1-carbonyl)-4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl]carbamic acid
PubChem CID91556517
Molecular FormulaC15H21N5O3S
Molecular Weight351.43 g/mol
Exact Mass351.14
IUPAC Namecarbamimidoyl-[4-(piperidine-1-carbonyl)-4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl]carbamic acid
SMILES[H]/N=C(\N)N(C(=O)O)c1nc2c(s1)CCCC2C(=O)N1CCCCC1
InChIInChI=1S/C15H21N5O3S/c16-13(17)20(15(22)23)14-18-11-9(5-4-6-10(11)24-14)12(21)19-7-2-1-3-8-19/h9H,1-8H2,(H3,16,17)(H,22,23)
InChIKeyRUBRJGSAAPXOET-UHFFFAOYSA-N
XLogP1.95
TPSA123.61 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500351.43
LogP ≤ 51.95
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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 carbamimidoyl-[4-(piperidine-1-carbonyl)-4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl]carbamic acid?
The IUPAC name of carbamimidoyl-[4-(piperidine-1-carbonyl)-4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl]carbamic acid (CID 91556517) is carbamimidoyl-[4-(piperidine-1-carbonyl)-4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl]carbamic acid.
What is the SMILES notation for carbamimidoyl-[4-(piperidine-1-carbonyl)-4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl]carbamic acid?
The canonical SMILES for carbamimidoyl-[4-(piperidine-1-carbonyl)-4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl]carbamic acid is [H]/N=C(\N)N(C(=O)O)c1nc2c(s1)CCCC2C(=O)N1CCCCC1.
What is the InChIKey of carbamimidoyl-[4-(piperidine-1-carbonyl)-4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl]carbamic acid?
The InChIKey is RUBRJGSAAPXOET-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H21N5O3S/c16-13(17)20(15(22)23)14-18-11-9(5-4-6-10(11)24-14)12(21)19-7-2-1-3-8-19/h9H,1-8H2,(H3,16,17)(H,22,23).
What are the key properties of carbamimidoyl-[4-(piperidine-1-carbonyl)-4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl]carbamic acid?
carbamimidoyl-[4-(piperidine-1-carbonyl)-4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl]carbamic acid has a molecular weight of 351.43 g/mol, XLogP of 1.95, 2 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for carbamimidoyl-[4-(piperidine-1-carbonyl)-4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl]carbamic acid is sourced from PubChem (CID 91556517), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).