N-[1-[(1-amino-2-cyclohexylethyl)amino]-3-(6-chloro-1,3-benzothiazol-2-yl)-1-oxopropan-2-yl]-2-methylpropanamide

C22H31ClN4O2S — CID 174991254

IUPACN-[1-[(1-amino-2-cyclohexylethyl)amino]-3-(6-chloro-1,3-benzothiazol-2-yl)-1-oxopropan-2-yl]-2-methylpropanamide
SMILESCC(C)C(=O)NC(Cc1nc2ccc(Cl)cc2s1)C(=O)NC(N)CC1CCCCC1
InChIInChI=1S/C22H31ClN4O2S/c1-13(2)21(28)26-17(12-20-25-16-9-8-15(23)11-18(16)30-20)22(29)27-19(24)10-14-6-4-3-5-7-14/h8-9,11,13-14,17,19H,3-7,10,12,24H2,1-2H3,(H,26,28)(H,27,29)
InChIKeyDXILKWKZUYJVSK-UHFFFAOYSA-N
MW451.04 g/mol
LogP4.00
Rot. Bonds8

About N-[1-[(1-amino-2-cyclohexylethyl)amino]-3-(6-chloro-1,3-benzothiazol-2-yl)-1-oxopropan-2-yl]-2-methylpropanamide

N-[1-[(1-amino-2-cyclohexylethyl)amino]-3-(6-chloro-1,3-benzothiazol-2-yl)-1-oxopropan-2-yl]-2-methylpropanamide (PubChem CID 174991254) has the molecular formula C22H31ClN4O2S and a molecular weight of 451.04 g/mol. Its IUPAC name is N-[1-[(1-amino-2-cyclohexylethyl)amino]-3-(6-chloro-1,3-benzothiazol-2-yl)-1-oxopropan-2-yl]-2-methylpropanamide.

Molecular Properties

Compound NameN-[1-[(1-amino-2-cyclohexylethyl)amino]-3-(6-chloro-1,3-benzothiazol-2-yl)-1-oxopropan-2-yl]-2-methylpropanamide
PubChem CID174991254
Molecular FormulaC22H31ClN4O2S
Molecular Weight451.04 g/mol
Exact Mass450.19
IUPAC NameN-[1-[(1-amino-2-cyclohexylethyl)amino]-3-(6-chloro-1,3-benzothiazol-2-yl)-1-oxopropan-2-yl]-2-methylpropanamide
SMILESCC(C)C(=O)NC(Cc1nc2ccc(Cl)cc2s1)C(=O)NC(N)CC1CCCCC1
InChIInChI=1S/C22H31ClN4O2S/c1-13(2)21(28)26-17(12-20-25-16-9-8-15(23)11-18(16)30-20)22(29)27-19(24)10-14-6-4-3-5-7-14/h8-9,11,13-14,17,19H,3-7,10,12,24H2,1-2H3,(H,26,28)(H,27,29)
InChIKeyDXILKWKZUYJVSK-UHFFFAOYSA-N
XLogP4.00
TPSA97.11 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500451.04
LogP ≤ 54.00
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of N-[1-[(1-amino-2-cyclohexylethyl)amino]-3-(6-chloro-1,3-benzothiazol-2-yl)-1-oxopropan-2-yl]-2-methylpropanamide?
The IUPAC name of N-[1-[(1-amino-2-cyclohexylethyl)amino]-3-(6-chloro-1,3-benzothiazol-2-yl)-1-oxopropan-2-yl]-2-methylpropanamide (CID 174991254) is N-[1-[(1-amino-2-cyclohexylethyl)amino]-3-(6-chloro-1,3-benzothiazol-2-yl)-1-oxopropan-2-yl]-2-methylpropanamide.
What is the SMILES notation for N-[1-[(1-amino-2-cyclohexylethyl)amino]-3-(6-chloro-1,3-benzothiazol-2-yl)-1-oxopropan-2-yl]-2-methylpropanamide?
The canonical SMILES for N-[1-[(1-amino-2-cyclohexylethyl)amino]-3-(6-chloro-1,3-benzothiazol-2-yl)-1-oxopropan-2-yl]-2-methylpropanamide is CC(C)C(=O)NC(Cc1nc2ccc(Cl)cc2s1)C(=O)NC(N)CC1CCCCC1.
What is the InChIKey of N-[1-[(1-amino-2-cyclohexylethyl)amino]-3-(6-chloro-1,3-benzothiazol-2-yl)-1-oxopropan-2-yl]-2-methylpropanamide?
The InChIKey is DXILKWKZUYJVSK-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H31ClN4O2S/c1-13(2)21(28)26-17(12-20-25-16-9-8-15(23)11-18(16)30-20)22(29)27-19(24)10-14-6-4-3-5-7-14/h8-9,11,13-14,17,19H,3-7,10,12,24H2,1-2H3,(H,26,28)(H,27,29).
What are the key properties of N-[1-[(1-amino-2-cyclohexylethyl)amino]-3-(6-chloro-1,3-benzothiazol-2-yl)-1-oxopropan-2-yl]-2-methylpropanamide?
N-[1-[(1-amino-2-cyclohexylethyl)amino]-3-(6-chloro-1,3-benzothiazol-2-yl)-1-oxopropan-2-yl]-2-methylpropanamide has a molecular weight of 451.04 g/mol, XLogP of 4.00, 8 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[1-[(1-amino-2-cyclohexylethyl)amino]-3-(6-chloro-1,3-benzothiazol-2-yl)-1-oxopropan-2-yl]-2-methylpropanamide is sourced from PubChem (CID 174991254), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).