[5-(cyclopropylmethyl)-6,6-dioxo-4H-imidazo[5,1-d][1,2,5]benzothiadiazepin-3-yl]-[(2S)-2-methylpiperidin-1-yl]methanone

C21H26N4O3S — CID 97442953

IUPAC[5-(cyclopropylmethyl)-6,6-dioxo-4H-imidazo[5,1-d][1,2,5]benzothiadiazepin-3-yl]-[(2S)-2-methylpiperidin-1-yl]methanone
SMILESC[C@H]1CCCCN1C(=O)c1ncn2c1CN(CC1CC1)S(=O)(=O)c1ccccc1-2
InChIInChI=1S/C21H26N4O3S/c1-15-6-4-5-11-24(15)21(26)20-18-13-23(12-16-9-10-16)29(27,28)19-8-3-2-7-17(19)25(18)14-22-20/h2-3,7-8,14-16H,4-6,9-13H2,1H3/t15-/m0/s1
InChIKeyYTPBCHOJVNMIQR-HNNXBMFYSA-N
MW414.53 g/mol
LogP2.80
Rot. Bonds3

About [5-(cyclopropylmethyl)-6,6-dioxo-4H-imidazo[5,1-d][1,2,5]benzothiadiazepin-3-yl]-[(2S)-2-methylpiperidin-1-yl]methanone

[5-(cyclopropylmethyl)-6,6-dioxo-4H-imidazo[5,1-d][1,2,5]benzothiadiazepin-3-yl]-[(2S)-2-methylpiperidin-1-yl]methanone (PubChem CID 97442953) has the molecular formula C21H26N4O3S and a molecular weight of 414.53 g/mol. Its IUPAC name is [5-(cyclopropylmethyl)-6,6-dioxo-4H-imidazo[5,1-d][1,2,5]benzothiadiazepin-3-yl]-[(2S)-2-methylpiperidin-1-yl]methanone.

Molecular Properties

Compound Name[5-(cyclopropylmethyl)-6,6-dioxo-4H-imidazo[5,1-d][1,2,5]benzothiadiazepin-3-yl]-[(2S)-2-methylpiperidin-1-yl]methanone
PubChem CID97442953
Molecular FormulaC21H26N4O3S
Molecular Weight414.53 g/mol
Exact Mass414.17
IUPAC Name[5-(cyclopropylmethyl)-6,6-dioxo-4H-imidazo[5,1-d][1,2,5]benzothiadiazepin-3-yl]-[(2S)-2-methylpiperidin-1-yl]methanone
SMILESC[C@H]1CCCCN1C(=O)c1ncn2c1CN(CC1CC1)S(=O)(=O)c1ccccc1-2
InChIInChI=1S/C21H26N4O3S/c1-15-6-4-5-11-24(15)21(26)20-18-13-23(12-16-9-10-16)29(27,28)19-8-3-2-7-17(19)25(18)14-22-20/h2-3,7-8,14-16H,4-6,9-13H2,1H3/t15-/m0/s1
InChIKeyYTPBCHOJVNMIQR-HNNXBMFYSA-N
XLogP2.80
TPSA75.51 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500414.53
LogP ≤ 52.80
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Analyze [5-(cyclopropylmethyl)-6,6-dioxo-4H-imidazo[5,1-d][1,2,5]benzothiadiazepin-3-yl]-[(2S)-2-methylpiperidin-1-yl]methanone with MolForge

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Frequently Asked Questions

What is the IUPAC name of [5-(cyclopropylmethyl)-6,6-dioxo-4H-imidazo[5,1-d][1,2,5]benzothiadiazepin-3-yl]-[(2S)-2-methylpiperidin-1-yl]methanone?
The IUPAC name of [5-(cyclopropylmethyl)-6,6-dioxo-4H-imidazo[5,1-d][1,2,5]benzothiadiazepin-3-yl]-[(2S)-2-methylpiperidin-1-yl]methanone (CID 97442953) is [5-(cyclopropylmethyl)-6,6-dioxo-4H-imidazo[5,1-d][1,2,5]benzothiadiazepin-3-yl]-[(2S)-2-methylpiperidin-1-yl]methanone.
What is the SMILES notation for [5-(cyclopropylmethyl)-6,6-dioxo-4H-imidazo[5,1-d][1,2,5]benzothiadiazepin-3-yl]-[(2S)-2-methylpiperidin-1-yl]methanone?
The canonical SMILES for [5-(cyclopropylmethyl)-6,6-dioxo-4H-imidazo[5,1-d][1,2,5]benzothiadiazepin-3-yl]-[(2S)-2-methylpiperidin-1-yl]methanone is C[C@H]1CCCCN1C(=O)c1ncn2c1CN(CC1CC1)S(=O)(=O)c1ccccc1-2.
What is the InChIKey of [5-(cyclopropylmethyl)-6,6-dioxo-4H-imidazo[5,1-d][1,2,5]benzothiadiazepin-3-yl]-[(2S)-2-methylpiperidin-1-yl]methanone?
The InChIKey is YTPBCHOJVNMIQR-HNNXBMFYSA-N. The full InChI is InChI=1S/C21H26N4O3S/c1-15-6-4-5-11-24(15)21(26)20-18-13-23(12-16-9-10-16)29(27,28)19-8-3-2-7-17(19)25(18)14-22-20/h2-3,7-8,14-16H,4-6,9-13H2,1H3/t15-/m0/s1.
What are the key properties of [5-(cyclopropylmethyl)-6,6-dioxo-4H-imidazo[5,1-d][1,2,5]benzothiadiazepin-3-yl]-[(2S)-2-methylpiperidin-1-yl]methanone?
[5-(cyclopropylmethyl)-6,6-dioxo-4H-imidazo[5,1-d][1,2,5]benzothiadiazepin-3-yl]-[(2S)-2-methylpiperidin-1-yl]methanone has a molecular weight of 414.53 g/mol, XLogP of 2.80, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [5-(cyclopropylmethyl)-6,6-dioxo-4H-imidazo[5,1-d][1,2,5]benzothiadiazepin-3-yl]-[(2S)-2-methylpiperidin-1-yl]methanone is sourced from PubChem (CID 97442953), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).