N-[(2S)-1-(1,3-benzothiazol-2-yl)-5-(diaminomethylideneamino)-1,1-dihydroxypentan-2-yl]cyclopentanecarboxamide

C19H27N5O3S — CID 139592062

IUPACN-[(2S)-1-(1,3-benzothiazol-2-yl)-5-(diaminomethylideneamino)-1,1-dihydroxypentan-2-yl]cyclopentanecarboxamide
SMILESNC(N)=NCCC[C@H](NC(=O)C1CCCC1)C(O)(O)c1nc2ccccc2s1
InChIInChI=1S/C19H27N5O3S/c20-18(21)22-11-5-10-15(24-16(25)12-6-1-2-7-12)19(26,27)17-23-13-8-3-4-9-14(13)28-17/h3-4,8-9,12,15,26-27H,1-2,5-7,10-11H2,(H,24,25)(H4,20,21,22)/t15-/m0/s1
InChIKeyPQHQZOSKNFGOIS-HNNXBMFYSA-N
MW405.52 g/mol
LogP1.16
Rot. Bonds8

About N-[(2S)-1-(1,3-benzothiazol-2-yl)-5-(diaminomethylideneamino)-1,1-dihydroxypentan-2-yl]cyclopentanecarboxamide

N-[(2S)-1-(1,3-benzothiazol-2-yl)-5-(diaminomethylideneamino)-1,1-dihydroxypentan-2-yl]cyclopentanecarboxamide (PubChem CID 139592062) has the molecular formula C19H27N5O3S and a molecular weight of 405.52 g/mol. Its IUPAC name is N-[(2S)-1-(1,3-benzothiazol-2-yl)-5-(diaminomethylideneamino)-1,1-dihydroxypentan-2-yl]cyclopentanecarboxamide.

Molecular Properties

Compound NameN-[(2S)-1-(1,3-benzothiazol-2-yl)-5-(diaminomethylideneamino)-1,1-dihydroxypentan-2-yl]cyclopentanecarboxamide
PubChem CID139592062
Molecular FormulaC19H27N5O3S
Molecular Weight405.52 g/mol
Exact Mass405.18
IUPAC NameN-[(2S)-1-(1,3-benzothiazol-2-yl)-5-(diaminomethylideneamino)-1,1-dihydroxypentan-2-yl]cyclopentanecarboxamide
SMILESNC(N)=NCCC[C@H](NC(=O)C1CCCC1)C(O)(O)c1nc2ccccc2s1
InChIInChI=1S/C19H27N5O3S/c20-18(21)22-11-5-10-15(24-16(25)12-6-1-2-7-12)19(26,27)17-23-13-8-3-4-9-14(13)28-17/h3-4,8-9,12,15,26-27H,1-2,5-7,10-11H2,(H,24,25)(H4,20,21,22)/t15-/m0/s1
InChIKeyPQHQZOSKNFGOIS-HNNXBMFYSA-N
XLogP1.16
TPSA146.85 Ų
H-Bond Donors5
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500405.52
LogP ≤ 51.16
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'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 N-[(2S)-1-(1,3-benzothiazol-2-yl)-5-(diaminomethylideneamino)-1,1-dihydroxypentan-2-yl]cyclopentanecarboxamide?
The IUPAC name of N-[(2S)-1-(1,3-benzothiazol-2-yl)-5-(diaminomethylideneamino)-1,1-dihydroxypentan-2-yl]cyclopentanecarboxamide (CID 139592062) is N-[(2S)-1-(1,3-benzothiazol-2-yl)-5-(diaminomethylideneamino)-1,1-dihydroxypentan-2-yl]cyclopentanecarboxamide.
What is the SMILES notation for N-[(2S)-1-(1,3-benzothiazol-2-yl)-5-(diaminomethylideneamino)-1,1-dihydroxypentan-2-yl]cyclopentanecarboxamide?
The canonical SMILES for N-[(2S)-1-(1,3-benzothiazol-2-yl)-5-(diaminomethylideneamino)-1,1-dihydroxypentan-2-yl]cyclopentanecarboxamide is NC(N)=NCCC[C@H](NC(=O)C1CCCC1)C(O)(O)c1nc2ccccc2s1.
What is the InChIKey of N-[(2S)-1-(1,3-benzothiazol-2-yl)-5-(diaminomethylideneamino)-1,1-dihydroxypentan-2-yl]cyclopentanecarboxamide?
The InChIKey is PQHQZOSKNFGOIS-HNNXBMFYSA-N. The full InChI is InChI=1S/C19H27N5O3S/c20-18(21)22-11-5-10-15(24-16(25)12-6-1-2-7-12)19(26,27)17-23-13-8-3-4-9-14(13)28-17/h3-4,8-9,12,15,26-27H,1-2,5-7,10-11H2,(H,24,25)(H4,20,21,22)/t15-/m0/s1.
What are the key properties of N-[(2S)-1-(1,3-benzothiazol-2-yl)-5-(diaminomethylideneamino)-1,1-dihydroxypentan-2-yl]cyclopentanecarboxamide?
N-[(2S)-1-(1,3-benzothiazol-2-yl)-5-(diaminomethylideneamino)-1,1-dihydroxypentan-2-yl]cyclopentanecarboxamide has a molecular weight of 405.52 g/mol, XLogP of 1.16, 8 rotatable bonds, 5 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(2S)-1-(1,3-benzothiazol-2-yl)-5-(diaminomethylideneamino)-1,1-dihydroxypentan-2-yl]cyclopentanecarboxamide is sourced from PubChem (CID 139592062), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).